N-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]-4-[[4-(2-methoxy-4-pyridinyl)phenyl]sulfonylamino]cyclohexane-1-carboxamide

C29H35N3O5S — CID 58292247

IUPACN-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]-4-[[4-(2-methoxy-4-pyridinyl)phenyl]sulfonylamino]cyclohexane-1-carboxamide
SMILESCOc1cc(-c2ccc(S(=O)(=O)NC3CCC(C(=O)N[C@@H](c4ccccc4)C(C)(C)O)CC3)cc2)ccn1
InChIInChI=1S/C29H35N3O5S/c1-29(2,34)27(21-7-5-4-6-8-21)31-28(33)22-9-13-24(14-10-22)32-38(35,36)25-15-11-20(12-16-25)23-17-18-30-26(19-23)37-3/h4-8,11-12,15-19,22,24,27,32,34H,9-10,13-14H2,1-3H3,(H,31,33)/t22?,24?,27-/m0/s1
InChIKeyJQTVQAUOCLNVDB-FRSAAGAISA-N
MW537.68 g/mol
LogP4.22
Rot. Bonds9

About N-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]-4-[[4-(2-methoxy-4-pyridinyl)phenyl]sulfonylamino]cyclohexane-1-carboxamide

N-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]-4-[[4-(2-methoxy-4-pyridinyl)phenyl]sulfonylamino]cyclohexane-1-carboxamide (PubChem CID 58292247) has the molecular formula C29H35N3O5S and a molecular weight of 537.68 g/mol. Its IUPAC name is N-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]-4-[[4-(2-methoxy-4-pyridinyl)phenyl]sulfonylamino]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]-4-[[4-(2-methoxy-4-pyridinyl)phenyl]sulfonylamino]cyclohexane-1-carboxamide
PubChem CID58292247
Molecular FormulaC29H35N3O5S
Molecular Weight537.68 g/mol
Exact Mass537.23
IUPAC NameN-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]-4-[[4-(2-methoxy-4-pyridinyl)phenyl]sulfonylamino]cyclohexane-1-carboxamide
SMILESCOc1cc(-c2ccc(S(=O)(=O)NC3CCC(C(=O)N[C@@H](c4ccccc4)C(C)(C)O)CC3)cc2)ccn1
InChIInChI=1S/C29H35N3O5S/c1-29(2,34)27(21-7-5-4-6-8-21)31-28(33)22-9-13-24(14-10-22)32-38(35,36)25-15-11-20(12-16-25)23-17-18-30-26(19-23)37-3/h4-8,11-12,15-19,22,24,27,32,34H,9-10,13-14H2,1-3H3,(H,31,33)/t22?,24?,27-/m0/s1
InChIKeyJQTVQAUOCLNVDB-FRSAAGAISA-N
XLogP4.22
TPSA117.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.68
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]-4-[[4-(2-methoxy-4-pyridinyl)phenyl]sulfonylamino]cyclohexane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]-4-[[4-(2-methoxy-4-pyridinyl)phenyl]sulfonylamino]cyclohexane-1-carboxamide?
The IUPAC name of N-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]-4-[[4-(2-methoxy-4-pyridinyl)phenyl]sulfonylamino]cyclohexane-1-carboxamide (CID 58292247) is N-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]-4-[[4-(2-methoxy-4-pyridinyl)phenyl]sulfonylamino]cyclohexane-1-carboxamide.
What is the SMILES notation for N-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]-4-[[4-(2-methoxy-4-pyridinyl)phenyl]sulfonylamino]cyclohexane-1-carboxamide?
The canonical SMILES for N-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]-4-[[4-(2-methoxy-4-pyridinyl)phenyl]sulfonylamino]cyclohexane-1-carboxamide is COc1cc(-c2ccc(S(=O)(=O)NC3CCC(C(=O)N[C@@H](c4ccccc4)C(C)(C)O)CC3)cc2)ccn1.
What is the InChIKey of N-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]-4-[[4-(2-methoxy-4-pyridinyl)phenyl]sulfonylamino]cyclohexane-1-carboxamide?
The InChIKey is JQTVQAUOCLNVDB-FRSAAGAISA-N. The full InChI is InChI=1S/C29H35N3O5S/c1-29(2,34)27(21-7-5-4-6-8-21)31-28(33)22-9-13-24(14-10-22)32-38(35,36)25-15-11-20(12-16-25)23-17-18-30-26(19-23)37-3/h4-8,11-12,15-19,22,24,27,32,34H,9-10,13-14H2,1-3H3,(H,31,33)/t22?,24?,27-/m0/s1.
What are the key properties of N-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]-4-[[4-(2-methoxy-4-pyridinyl)phenyl]sulfonylamino]cyclohexane-1-carboxamide?
N-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]-4-[[4-(2-methoxy-4-pyridinyl)phenyl]sulfonylamino]cyclohexane-1-carboxamide has a molecular weight of 537.68 g/mol, XLogP of 4.22, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]-4-[[4-(2-methoxy-4-pyridinyl)phenyl]sulfonylamino]cyclohexane-1-carboxamide is sourced from PubChem (CID 58292247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).