N-[4-(3-methoxypyrrolidin-1-yl)phenyl]-1-[(3-methylphenyl)sulfonylamino]cyclohexane-1-carboxamide

C25H33N3O4S — CID 90595353

IUPACN-[4-(3-methoxypyrrolidin-1-yl)phenyl]-1-[(3-methylphenyl)sulfonylamino]cyclohexane-1-carboxamide
SMILESCOC1CCN(c2ccc(NC(=O)C3(NS(=O)(=O)c4cccc(C)c4)CCCCC3)cc2)C1
InChIInChI=1S/C25H33N3O4S/c1-19-7-6-8-23(17-19)33(30,31)27-25(14-4-3-5-15-25)24(29)26-20-9-11-21(12-10-20)28-16-13-22(18-28)32-2/h6-12,17,22,27H,3-5,13-16,18H2,1-2H3,(H,26,29)
InChIKeyZYRHTMZKBFXJSH-UHFFFAOYSA-N
MW471.62 g/mol
LogP3.84
Rot. Bonds7

About N-[4-(3-methoxypyrrolidin-1-yl)phenyl]-1-[(3-methylphenyl)sulfonylamino]cyclohexane-1-carboxamide

N-[4-(3-methoxypyrrolidin-1-yl)phenyl]-1-[(3-methylphenyl)sulfonylamino]cyclohexane-1-carboxamide (PubChem CID 90595353) has the molecular formula C25H33N3O4S and a molecular weight of 471.62 g/mol. Its IUPAC name is N-[4-(3-methoxypyrrolidin-1-yl)phenyl]-1-[(3-methylphenyl)sulfonylamino]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[4-(3-methoxypyrrolidin-1-yl)phenyl]-1-[(3-methylphenyl)sulfonylamino]cyclohexane-1-carboxamide
PubChem CID90595353
Molecular FormulaC25H33N3O4S
Molecular Weight471.62 g/mol
Exact Mass471.22
IUPAC NameN-[4-(3-methoxypyrrolidin-1-yl)phenyl]-1-[(3-methylphenyl)sulfonylamino]cyclohexane-1-carboxamide
SMILESCOC1CCN(c2ccc(NC(=O)C3(NS(=O)(=O)c4cccc(C)c4)CCCCC3)cc2)C1
InChIInChI=1S/C25H33N3O4S/c1-19-7-6-8-23(17-19)33(30,31)27-25(14-4-3-5-15-25)24(29)26-20-9-11-21(12-10-20)28-16-13-22(18-28)32-2/h6-12,17,22,27H,3-5,13-16,18H2,1-2H3,(H,26,29)
InChIKeyZYRHTMZKBFXJSH-UHFFFAOYSA-N
XLogP3.84
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.62
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[4-(3-methoxypyrrolidin-1-yl)phenyl]-4-[(3-methylphenyl)sulfonylamino]benzamide
CID 90595351
N-[1-(3-methoxy-8-azabicyclo[3.2.1]octane-8-carbonyl)cyclohexyl]-3-methylbenzenesulfonamide
CID 122255300
3-acetyl-N-[4-(3-methoxypyrrolidin-1-yl)phenyl]benzenesulfonamide
CID 90595569
1-[(3-methylphenyl)sulfonylamino]-N-[1-(1,3-thiazol-2-yl)piperidin-4-yl]cyclohexane-1-carboxamide
CID 90597267
4-[(3-fluorophenyl)sulfonylamino]-N-[4-(3-methoxypiperidin-1-yl)phenyl]benzamide
CID 121141504
N-[4-(3-methoxypyrrolidin-1-yl)phenyl]cyclopentanecarboxamide
CID 71809591
N-[4-[(3S)-3-methoxypyrrolidin-1-yl]phenyl]cyclopropanecarboxamide
CID 97427532
2,6-dimethoxy-N-[4-(3-methoxypyrrolidin-1-yl)phenyl]benzamide
CID 90595303
N-[4-(3-methoxypyrrolidin-1-yl)phenyl]benzamide
CID 71809538
3-methyl-N-(4-piperidin-1-ylphenyl)benzenesulfonamide
CID 5017994
N-[4-(3-methoxypyrrolidin-1-yl)phenyl]-3,4-dimethylbenzamide
CID 90595480
3-methyl-N-[1-[3-(1,3-thiazol-2-yloxy)azetidine-1-carbonyl]cyclohexyl]benzenesulfonamide
CID 90627511

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-methoxypyrrolidin-1-yl)phenyl]-1-[(3-methylphenyl)sulfonylamino]cyclohexane-1-carboxamide?
The IUPAC name of N-[4-(3-methoxypyrrolidin-1-yl)phenyl]-1-[(3-methylphenyl)sulfonylamino]cyclohexane-1-carboxamide (CID 90595353) is N-[4-(3-methoxypyrrolidin-1-yl)phenyl]-1-[(3-methylphenyl)sulfonylamino]cyclohexane-1-carboxamide.
What is the SMILES notation for N-[4-(3-methoxypyrrolidin-1-yl)phenyl]-1-[(3-methylphenyl)sulfonylamino]cyclohexane-1-carboxamide?
The canonical SMILES for N-[4-(3-methoxypyrrolidin-1-yl)phenyl]-1-[(3-methylphenyl)sulfonylamino]cyclohexane-1-carboxamide is COC1CCN(c2ccc(NC(=O)C3(NS(=O)(=O)c4cccc(C)c4)CCCCC3)cc2)C1.
What is the InChIKey of N-[4-(3-methoxypyrrolidin-1-yl)phenyl]-1-[(3-methylphenyl)sulfonylamino]cyclohexane-1-carboxamide?
The InChIKey is ZYRHTMZKBFXJSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O4S/c1-19-7-6-8-23(17-19)33(30,31)27-25(14-4-3-5-15-25)24(29)26-20-9-11-21(12-10-20)28-16-13-22(18-28)32-2/h6-12,17,22,27H,3-5,13-16,18H2,1-2H3,(H,26,29).
What are the key properties of N-[4-(3-methoxypyrrolidin-1-yl)phenyl]-1-[(3-methylphenyl)sulfonylamino]cyclohexane-1-carboxamide?
N-[4-(3-methoxypyrrolidin-1-yl)phenyl]-1-[(3-methylphenyl)sulfonylamino]cyclohexane-1-carboxamide has a molecular weight of 471.62 g/mol, XLogP of 3.84, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-methoxypyrrolidin-1-yl)phenyl]-1-[(3-methylphenyl)sulfonylamino]cyclohexane-1-carboxamide is sourced from PubChem (CID 90595353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).