N-[[(3S,9R,10R)-12-[(2S)-1-(diethylamino)propan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12,18-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-4-fluoro-N-methylbenzenesulfonamide

C31H47FN4O5S — CID 118716345

IUPACN-[[(3S,9R,10R)-12-[(2S)-1-(diethylamino)propan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12,18-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-4-fluoro-N-methylbenzenesulfonamide
SMILESCCN(CC)C[C@H](C)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(F)cc2)OCCCC[C@H](C)Oc2ncccc2C1=O
InChIInChI=1S/C31H47FN4O5S/c1-7-35(8-2)21-24(4)36-20-23(3)29(22-34(6)42(38,39)27-16-14-26(32)15-17-27)40-19-10-9-12-25(5)41-30-28(31(36)37)13-11-18-33-30/h11,13-18,23-25,29H,7-10,12,19-22H2,1-6H3/t23-,24+,25+,29+/m1/s1
InChIKeyHBVYXBCPVFASMJ-SGDZTBBFSA-N
MW606.81 g/mol
LogP4.69
Rot. Bonds9

About N-[[(3S,9R,10R)-12-[(2S)-1-(diethylamino)propan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12,18-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-4-fluoro-N-methylbenzenesulfonamide

N-[[(3S,9R,10R)-12-[(2S)-1-(diethylamino)propan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12,18-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-4-fluoro-N-methylbenzenesulfonamide (PubChem CID 118716345) has the molecular formula C31H47FN4O5S and a molecular weight of 606.81 g/mol. Its IUPAC name is N-[[(3S,9R,10R)-12-[(2S)-1-(diethylamino)propan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12,18-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-4-fluoro-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[[(3S,9R,10R)-12-[(2S)-1-(diethylamino)propan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12,18-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-4-fluoro-N-methylbenzenesulfonamide
PubChem CID118716345
Molecular FormulaC31H47FN4O5S
Molecular Weight606.81 g/mol
Exact Mass606.33
IUPAC NameN-[[(3S,9R,10R)-12-[(2S)-1-(diethylamino)propan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12,18-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-4-fluoro-N-methylbenzenesulfonamide
SMILESCCN(CC)C[C@H](C)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(F)cc2)OCCCC[C@H](C)Oc2ncccc2C1=O
InChIInChI=1S/C31H47FN4O5S/c1-7-35(8-2)21-24(4)36-20-23(3)29(22-34(6)42(38,39)27-16-14-26(32)15-17-27)40-19-10-9-12-25(5)41-30-28(31(36)37)13-11-18-33-30/h11,13-18,23-25,29H,7-10,12,19-22H2,1-6H3/t23-,24+,25+,29+/m1/s1
InChIKeyHBVYXBCPVFASMJ-SGDZTBBFSA-N
XLogP4.69
TPSA92.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.81
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze N-[[(3S,9R,10R)-12-[(2S)-1-(diethylamino)propan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12,18-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-4-fluoro-N-methylbenzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(3S,9R,10R)-12-[(2S)-1-(diethylamino)propan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12,18-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-4-fluoro-N-methylbenzenesulfonamide?
The IUPAC name of N-[[(3S,9R,10R)-12-[(2S)-1-(diethylamino)propan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12,18-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-4-fluoro-N-methylbenzenesulfonamide (CID 118716345) is N-[[(3S,9R,10R)-12-[(2S)-1-(diethylamino)propan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12,18-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-4-fluoro-N-methylbenzenesulfonamide.
What is the SMILES notation for N-[[(3S,9R,10R)-12-[(2S)-1-(diethylamino)propan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12,18-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-4-fluoro-N-methylbenzenesulfonamide?
The canonical SMILES for N-[[(3S,9R,10R)-12-[(2S)-1-(diethylamino)propan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12,18-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-4-fluoro-N-methylbenzenesulfonamide is CCN(CC)C[C@H](C)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(F)cc2)OCCCC[C@H](C)Oc2ncccc2C1=O.
What is the InChIKey of N-[[(3S,9R,10R)-12-[(2S)-1-(diethylamino)propan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12,18-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-4-fluoro-N-methylbenzenesulfonamide?
The InChIKey is HBVYXBCPVFASMJ-SGDZTBBFSA-N. The full InChI is InChI=1S/C31H47FN4O5S/c1-7-35(8-2)21-24(4)36-20-23(3)29(22-34(6)42(38,39)27-16-14-26(32)15-17-27)40-19-10-9-12-25(5)41-30-28(31(36)37)13-11-18-33-30/h11,13-18,23-25,29H,7-10,12,19-22H2,1-6H3/t23-,24+,25+,29+/m1/s1.
What are the key properties of N-[[(3S,9R,10R)-12-[(2S)-1-(diethylamino)propan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12,18-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-4-fluoro-N-methylbenzenesulfonamide?
N-[[(3S,9R,10R)-12-[(2S)-1-(diethylamino)propan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12,18-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-4-fluoro-N-methylbenzenesulfonamide has a molecular weight of 606.81 g/mol, XLogP of 4.69, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S,9R,10R)-12-[(2S)-1-(diethylamino)propan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12,18-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-4-fluoro-N-methylbenzenesulfonamide is sourced from PubChem (CID 118716345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).