N-[1-[(1R,2S)-2-hydroxy-2-pyridin-4-ylcyclohexyl]piperidin-4-yl]-4-methoxy-N-(3-methoxyphenyl)benzenesulfonamide

C30H37N3O5S — CID 91270421

IUPACN-[1-[(1R,2S)-2-hydroxy-2-pyridin-4-ylcyclohexyl]piperidin-4-yl]-4-methoxy-N-(3-methoxyphenyl)benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(c2cccc(OC)c2)C2CCN([C@@H]3CCCC[C@]3(O)c3ccncc3)CC2)cc1
InChIInChI=1S/C30H37N3O5S/c1-37-26-9-11-28(12-10-26)39(35,36)33(25-6-5-7-27(22-25)38-2)24-15-20-32(21-16-24)29-8-3-4-17-30(29,34)23-13-18-31-19-14-23/h5-7,9-14,18-19,22,24,29,34H,3-4,8,15-17,20-21H2,1-2H3/t29-,30+/m1/s1
InChIKeyWCMHEXWGNCYQBV-IHLOFXLRSA-N
MW551.71 g/mol
LogP4.59
Rot. Bonds8

About N-[1-[(1R,2S)-2-hydroxy-2-pyridin-4-ylcyclohexyl]piperidin-4-yl]-4-methoxy-N-(3-methoxyphenyl)benzenesulfonamide

N-[1-[(1R,2S)-2-hydroxy-2-pyridin-4-ylcyclohexyl]piperidin-4-yl]-4-methoxy-N-(3-methoxyphenyl)benzenesulfonamide (PubChem CID 91270421) has the molecular formula C30H37N3O5S and a molecular weight of 551.71 g/mol. Its IUPAC name is N-[1-[(1R,2S)-2-hydroxy-2-pyridin-4-ylcyclohexyl]piperidin-4-yl]-4-methoxy-N-(3-methoxyphenyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[1-[(1R,2S)-2-hydroxy-2-pyridin-4-ylcyclohexyl]piperidin-4-yl]-4-methoxy-N-(3-methoxyphenyl)benzenesulfonamide
PubChem CID91270421
Molecular FormulaC30H37N3O5S
Molecular Weight551.71 g/mol
Exact Mass551.25
IUPAC NameN-[1-[(1R,2S)-2-hydroxy-2-pyridin-4-ylcyclohexyl]piperidin-4-yl]-4-methoxy-N-(3-methoxyphenyl)benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(c2cccc(OC)c2)C2CCN([C@@H]3CCCC[C@]3(O)c3ccncc3)CC2)cc1
InChIInChI=1S/C30H37N3O5S/c1-37-26-9-11-28(12-10-26)39(35,36)33(25-6-5-7-27(22-25)38-2)24-15-20-32(21-16-24)29-8-3-4-17-30(29,34)23-13-18-31-19-14-23/h5-7,9-14,18-19,22,24,29,34H,3-4,8,15-17,20-21H2,1-2H3/t29-,30+/m1/s1
InChIKeyWCMHEXWGNCYQBV-IHLOFXLRSA-N
XLogP4.59
TPSA92.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.71
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[1-[(1R,2S)-2-(4-chlorophenyl)-2-hydroxycyclohexyl]piperidin-4-yl]-4-methoxy-N-(3-methoxyphenyl)benzenesulfonamide
CID 90925354
N-[1-(2-hydroxy-2-pyridin-3-ylcyclohexyl)piperidin-4-yl]-4-methoxy-N-phenylbenzenesulfonamide
CID 11756479
N-[1-(2-hydroxy-2-pyridin-3-ylcyclohexyl)piperidin-4-yl]-4-methoxy-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 10077105
4-methoxy-N-(3-methoxyphenyl)-N-[1-[(1R,2R)-2-phenylcyclohexyl]piperidin-4-yl]benzenesulfonamide
CID 90851608
3,4-dichloro-N-[1-[2-(4-chlorophenyl)-2-hydroxycyclohexyl]piperidin-4-yl]-N-phenylbenzenesulfonamide
CID 90810101
N-(4-fluorophenyl)-N-[1-(4-hydroxy-4-phenyloxan-3-yl)piperidin-4-yl]-4-methoxybenzenesulfonamide
CID 10098803
4-methoxy-N-(3-methoxyphenyl)-N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]benzenesulfonamide
CID 10278440
N-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]-4-methoxy-N-(3-methoxyphenyl)benzenesulfonamide
CID 10300730
N-(1-benzylpiperidin-4-yl)-4-methoxy-N-(3-methoxyphenyl)benzenesulfonamide
CID 10139868
4-chloro-N-(3-methoxyphenyl)-N-[1-[(1R,2R)-2-phenylcyclohexyl]piperidin-4-yl]benzenesulfonamide
CID 91207633
1-(3-methoxyphenyl)-2-morpholin-4-ylcyclohexan-1-ol
CID 3056591
3,4-dichloro-N-(3-methoxyphenyl)-N-[1-(2-phenylcyclohexyl)piperidin-4-yl]benzenesulfonamide
CID 90709522

Frequently Asked Questions

What is the IUPAC name of N-[1-[(1R,2S)-2-hydroxy-2-pyridin-4-ylcyclohexyl]piperidin-4-yl]-4-methoxy-N-(3-methoxyphenyl)benzenesulfonamide?
The IUPAC name of N-[1-[(1R,2S)-2-hydroxy-2-pyridin-4-ylcyclohexyl]piperidin-4-yl]-4-methoxy-N-(3-methoxyphenyl)benzenesulfonamide (CID 91270421) is N-[1-[(1R,2S)-2-hydroxy-2-pyridin-4-ylcyclohexyl]piperidin-4-yl]-4-methoxy-N-(3-methoxyphenyl)benzenesulfonamide.
What is the SMILES notation for N-[1-[(1R,2S)-2-hydroxy-2-pyridin-4-ylcyclohexyl]piperidin-4-yl]-4-methoxy-N-(3-methoxyphenyl)benzenesulfonamide?
The canonical SMILES for N-[1-[(1R,2S)-2-hydroxy-2-pyridin-4-ylcyclohexyl]piperidin-4-yl]-4-methoxy-N-(3-methoxyphenyl)benzenesulfonamide is COc1ccc(S(=O)(=O)N(c2cccc(OC)c2)C2CCN([C@@H]3CCCC[C@]3(O)c3ccncc3)CC2)cc1.
What is the InChIKey of N-[1-[(1R,2S)-2-hydroxy-2-pyridin-4-ylcyclohexyl]piperidin-4-yl]-4-methoxy-N-(3-methoxyphenyl)benzenesulfonamide?
The InChIKey is WCMHEXWGNCYQBV-IHLOFXLRSA-N. The full InChI is InChI=1S/C30H37N3O5S/c1-37-26-9-11-28(12-10-26)39(35,36)33(25-6-5-7-27(22-25)38-2)24-15-20-32(21-16-24)29-8-3-4-17-30(29,34)23-13-18-31-19-14-23/h5-7,9-14,18-19,22,24,29,34H,3-4,8,15-17,20-21H2,1-2H3/t29-,30+/m1/s1.
What are the key properties of N-[1-[(1R,2S)-2-hydroxy-2-pyridin-4-ylcyclohexyl]piperidin-4-yl]-4-methoxy-N-(3-methoxyphenyl)benzenesulfonamide?
N-[1-[(1R,2S)-2-hydroxy-2-pyridin-4-ylcyclohexyl]piperidin-4-yl]-4-methoxy-N-(3-methoxyphenyl)benzenesulfonamide has a molecular weight of 551.71 g/mol, XLogP of 4.59, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(1R,2S)-2-hydroxy-2-pyridin-4-ylcyclohexyl]piperidin-4-yl]-4-methoxy-N-(3-methoxyphenyl)benzenesulfonamide is sourced from PubChem (CID 91270421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).