N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-4-[(quinolin-8-ylsulfonylamino)methyl]cyclohexane-1-carboxamide

C25H35N3O3S — CID 92667491

IUPACN-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-4-[(quinolin-8-ylsulfonylamino)methyl]cyclohexane-1-carboxamide
SMILESC[C@@H]1[C@H](C)CCC[C@@H]1NC(=O)C1CCC(CNS(=O)(=O)c2cccc3cccnc23)CC1
InChIInChI=1S/C25H35N3O3S/c1-17-6-3-9-22(18(17)2)28-25(29)21-13-11-19(12-14-21)16-27-32(30,31)23-10-4-7-20-8-5-15-26-24(20)23/h4-5,7-8,10,15,17-19,21-22,27H,3,6,9,11-14,16H2,1-2H3,(H,28,29)/t17-,18-,19?,21?,22+/m1/s1
InChIKeyPVYGGCPPEXVVSN-DCFQBGGXSA-N
MW457.64 g/mol
LogP4.26
Rot. Bonds6

About N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-4-[(quinolin-8-ylsulfonylamino)methyl]cyclohexane-1-carboxamide

N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-4-[(quinolin-8-ylsulfonylamino)methyl]cyclohexane-1-carboxamide (PubChem CID 92667491) has the molecular formula C25H35N3O3S and a molecular weight of 457.64 g/mol. Its IUPAC name is N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-4-[(quinolin-8-ylsulfonylamino)methyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-4-[(quinolin-8-ylsulfonylamino)methyl]cyclohexane-1-carboxamide
PubChem CID92667491
Molecular FormulaC25H35N3O3S
Molecular Weight457.64 g/mol
Exact Mass457.24
IUPAC NameN-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-4-[(quinolin-8-ylsulfonylamino)methyl]cyclohexane-1-carboxamide
SMILESC[C@@H]1[C@H](C)CCC[C@@H]1NC(=O)C1CCC(CNS(=O)(=O)c2cccc3cccnc23)CC1
InChIInChI=1S/C25H35N3O3S/c1-17-6-3-9-22(18(17)2)28-25(29)21-13-11-19(12-14-21)16-27-32(30,31)23-10-4-7-20-8-5-15-26-24(20)23/h4-5,7-8,10,15,17-19,21-22,27H,3,6,9,11-14,16H2,1-2H3,(H,28,29)/t17-,18-,19?,21?,22+/m1/s1
InChIKeyPVYGGCPPEXVVSN-DCFQBGGXSA-N
XLogP4.26
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.64
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-4-[(quinolin-8-ylsulfonylamino)methyl]cyclohexane-1-carboxamide with MolForge

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Related Compounds

N-cycloheptyl-4-[(quinolin-8-ylsulfonylamino)methyl]cyclohexane-1-carboxamide
CID 20880566
4-[(2,1,3-benzothiadiazol-4-ylsulfonylamino)methyl]-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]cyclohexane-1-carboxamide
CID 129425090
N-(3,4-dimethylphenyl)-4-[(quinolin-8-ylsulfonylamino)methyl]cyclohexane-1-carboxamide
CID 20880578
N-(2-methoxyphenyl)-4-[(quinolin-8-ylsulfonylamino)methyl]cyclohexane-1-carboxamide
CID 20880599
N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-2-quinolin-8-ylacetamide
CID 98701498
N-(2,3-dimethylcyclohexyl)-8-hydroxyquinoline-7-carboxamide
CID 18372471
N-[[1-(2,2-dimethylpropyl)piperidin-3-yl]methyl]quinoline-8-sulfonamide
CID 45210111
N-[[(2S)-oxolan-2-yl]methyl]quinoline-8-sulfonamide
CID 704975
N-[[(3R)-1-[(2-hydroxyphenyl)methyl]piperidin-3-yl]methyl]quinoline-8-sulfonamide
CID 42514082
(1R,6S)-N-quinolin-8-ylsulfonylbicyclo[4.1.0]heptane-7-carboxamide
CID 96565285
N-(3-methylpiperidin-4-yl)quinoline-8-sulfonamide
CID 120724842
N-[[1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methyl]quinoline-8-sulfonamide
CID 126920880

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-4-[(quinolin-8-ylsulfonylamino)methyl]cyclohexane-1-carboxamide?
The IUPAC name of N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-4-[(quinolin-8-ylsulfonylamino)methyl]cyclohexane-1-carboxamide (CID 92667491) is N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-4-[(quinolin-8-ylsulfonylamino)methyl]cyclohexane-1-carboxamide.
What is the SMILES notation for N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-4-[(quinolin-8-ylsulfonylamino)methyl]cyclohexane-1-carboxamide?
The canonical SMILES for N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-4-[(quinolin-8-ylsulfonylamino)methyl]cyclohexane-1-carboxamide is C[C@@H]1[C@H](C)CCC[C@@H]1NC(=O)C1CCC(CNS(=O)(=O)c2cccc3cccnc23)CC1.
What is the InChIKey of N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-4-[(quinolin-8-ylsulfonylamino)methyl]cyclohexane-1-carboxamide?
The InChIKey is PVYGGCPPEXVVSN-DCFQBGGXSA-N. The full InChI is InChI=1S/C25H35N3O3S/c1-17-6-3-9-22(18(17)2)28-25(29)21-13-11-19(12-14-21)16-27-32(30,31)23-10-4-7-20-8-5-15-26-24(20)23/h4-5,7-8,10,15,17-19,21-22,27H,3,6,9,11-14,16H2,1-2H3,(H,28,29)/t17-,18-,19?,21?,22+/m1/s1.
What are the key properties of N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-4-[(quinolin-8-ylsulfonylamino)methyl]cyclohexane-1-carboxamide?
N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-4-[(quinolin-8-ylsulfonylamino)methyl]cyclohexane-1-carboxamide has a molecular weight of 457.64 g/mol, XLogP of 4.26, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-4-[(quinolin-8-ylsulfonylamino)methyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 92667491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).