N-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]thiophene-2-sulfonamide

C29H45N3O6S2 — CID 44617620

IUPACN-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]thiophene-2-sulfonamide
SMILESCCCN(C)C[C@H]1OCCCC[C@@H](C)Oc2ccc(NS(=O)(=O)c3cccs3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C
InChIInChI=1S/C29H45N3O6S2/c1-6-14-31(5)19-27-21(2)18-32(22(3)20-33)29(34)25-17-24(30-40(35,36)28-11-9-16-39-28)12-13-26(25)38-23(4)10-7-8-15-37-27/h9,11-13,16-17,21-23,27,30,33H,6-8,10,14-15,18-20H2,1-5H3/t21-,22+,23+,27+/m0/s1
InChIKeyNZFAVQJJGPFPMC-IILZIBOQSA-N
MW595.83 g/mol
LogP4.69
Rot. Bonds9

About N-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]thiophene-2-sulfonamide

N-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]thiophene-2-sulfonamide (PubChem CID 44617620) has the molecular formula C29H45N3O6S2 and a molecular weight of 595.83 g/mol. Its IUPAC name is N-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]thiophene-2-sulfonamide
PubChem CID44617620
Molecular FormulaC29H45N3O6S2
Molecular Weight595.83 g/mol
Exact Mass595.27
IUPAC NameN-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]thiophene-2-sulfonamide
SMILESCCCN(C)C[C@H]1OCCCC[C@@H](C)Oc2ccc(NS(=O)(=O)c3cccs3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C
InChIInChI=1S/C29H45N3O6S2/c1-6-14-31(5)19-27-21(2)18-32(22(3)20-33)29(34)25-17-24(30-40(35,36)28-11-9-16-39-28)12-13-26(25)38-23(4)10-7-8-15-37-27/h9,11-13,16-17,21-23,27,30,33H,6-8,10,14-15,18-20H2,1-5H3/t21-,22+,23+,27+/m0/s1
InChIKeyNZFAVQJJGPFPMC-IILZIBOQSA-N
XLogP4.69
TPSA108.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.83
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]thiophene-2-sulfonamide with MolForge

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Related Compounds

N-[(3R,9S,10R)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]thiophene-2-sulfonamide
CID 44616578
N-[(3R,9S,10S)-9-[[cyclohexylmethyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]thiophene-2-sulfonamide
CID 54615595
N-[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(methylsulfonyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]thiophene-2-sulfonamide
CID 44503850
N-[(3S,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(methylsulfonyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]thiophene-2-sulfonamide
CID 44616354
N-[(3R,9R,10S)-9-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]thiophene-2-sulfonamide
CID 44618245
N-[(3S,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide
CID 44619525
N-[[(3S,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-(thiophen-2-ylsulfonylamino)-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzamide
CID 54615621
4-[[[(3S,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-(thiophen-2-ylsulfonylamino)-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl-methylamino]methyl]benzoic acid
CID 44618811
N-[[(3S,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-(thiophen-2-ylsulfonylamino)-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylpyridine-4-carboxamide
CID 54617182
N-[(3S,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]thiophene-2-sulfonamide
CID 54615737
4-fluoro-N-[(3S,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide
CID 44619261
N-[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]thiophene-2-sulfonamide
CID 44619288

Frequently Asked Questions

What is the IUPAC name of N-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]thiophene-2-sulfonamide?
The IUPAC name of N-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]thiophene-2-sulfonamide (CID 44617620) is N-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]thiophene-2-sulfonamide.
What is the SMILES notation for N-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]thiophene-2-sulfonamide?
The canonical SMILES for N-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]thiophene-2-sulfonamide is CCCN(C)C[C@H]1OCCCC[C@@H](C)Oc2ccc(NS(=O)(=O)c3cccs3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C.
What is the InChIKey of N-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]thiophene-2-sulfonamide?
The InChIKey is NZFAVQJJGPFPMC-IILZIBOQSA-N. The full InChI is InChI=1S/C29H45N3O6S2/c1-6-14-31(5)19-27-21(2)18-32(22(3)20-33)29(34)25-17-24(30-40(35,36)28-11-9-16-39-28)12-13-26(25)38-23(4)10-7-8-15-37-27/h9,11-13,16-17,21-23,27,30,33H,6-8,10,14-15,18-20H2,1-5H3/t21-,22+,23+,27+/m0/s1.
What are the key properties of N-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]thiophene-2-sulfonamide?
N-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]thiophene-2-sulfonamide has a molecular weight of 595.83 g/mol, XLogP of 4.69, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]thiophene-2-sulfonamide is sourced from PubChem (CID 44617620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).