4-[[(4-methoxyphenyl)sulfonylamino]methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]cyclohexane-1-carboxamide

C22H33N3O5S — CID 5323389

IUPAC4-[[(4-methoxyphenyl)sulfonylamino]methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]cyclohexane-1-carboxamide
SMILESCOc1ccc(S(=O)(=O)NCC2CCC(C(=O)NCCCN3CCCC3=O)CC2)cc1
InChIInChI=1S/C22H33N3O5S/c1-30-19-9-11-20(12-10-19)31(28,29)24-16-17-5-7-18(8-6-17)22(27)23-13-3-15-25-14-2-4-21(25)26/h9-12,17-18,24H,2-8,13-16H2,1H3,(H,23,27)
InChIKeyIQPKUUZRBQIYLL-UHFFFAOYSA-N
MW451.59 g/mol
LogP1.91
Rot. Bonds10

About 4-[[(4-methoxyphenyl)sulfonylamino]methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]cyclohexane-1-carboxamide

4-[[(4-methoxyphenyl)sulfonylamino]methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]cyclohexane-1-carboxamide (PubChem CID 5323389) has the molecular formula C22H33N3O5S and a molecular weight of 451.59 g/mol. Its IUPAC name is 4-[[(4-methoxyphenyl)sulfonylamino]methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[[(4-methoxyphenyl)sulfonylamino]methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]cyclohexane-1-carboxamide
PubChem CID5323389
Molecular FormulaC22H33N3O5S
Molecular Weight451.59 g/mol
Exact Mass451.21
IUPAC Name4-[[(4-methoxyphenyl)sulfonylamino]methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]cyclohexane-1-carboxamide
SMILESCOc1ccc(S(=O)(=O)NCC2CCC(C(=O)NCCCN3CCCC3=O)CC2)cc1
InChIInChI=1S/C22H33N3O5S/c1-30-19-9-11-20(12-10-19)31(28,29)24-16-17-5-7-18(8-6-17)22(27)23-13-3-15-25-14-2-4-21(25)26/h9-12,17-18,24H,2-8,13-16H2,1H3,(H,23,27)
InChIKeyIQPKUUZRBQIYLL-UHFFFAOYSA-N
XLogP1.91
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.59
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Cyclohexylalanine derived inhibitor, 18
CID 23647717
Cyclohexylalanine derived inhibitor, 19
CID 23647719
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CID 2496330
N-{[1-(cyclopentylcarbonyl)-3-piperidinyl]methyl}-4-methoxybenzenesulfonamide
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Cyclohexyl-[4-(4-methoxy-benzenesulfonyl)-piperazin-1-yl]-methanone
CID 1078633
3-[(4-ethoxyphenyl)sulfonylamino]-N-(4-methylcyclohexyl)propanamide
CID 2539107
1-(4-Methoxy-benzenesulfonyl)-piperidine-3-carboxylic acid cyclohexylamide
CID 645701
1-(4-Methoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 1088331
(2R,3R)-2-{[(4-Methoxy-benzenesulfonyl)-methyl-amino]-methyl}-5-methyl-3-(piperidine-1-carbonyl)-hexanoic acid hydroxyamide
CID 9825927
4-(cyclohexanecarbonyl)-N-hydroxy-1-(4-methoxyphenylsulfonyl)piperazine-2-carboxamide
CID 10550304
3-[cyclohexylmethyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxypropanamide
CID 23553786
(2R,3R)-3-Cyclopentylmethyl-N-hydroxy-2-{[(4-methoxy-benzenesulfonyl)-methyl-amino]-methyl}-4-oxo-4-piperidin-1-yl-butyramide
CID 44329693

Frequently Asked Questions

What is the IUPAC name of 4-[[(4-methoxyphenyl)sulfonylamino]methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]cyclohexane-1-carboxamide?
The IUPAC name of 4-[[(4-methoxyphenyl)sulfonylamino]methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]cyclohexane-1-carboxamide (CID 5323389) is 4-[[(4-methoxyphenyl)sulfonylamino]methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-[[(4-methoxyphenyl)sulfonylamino]methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-[[(4-methoxyphenyl)sulfonylamino]methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]cyclohexane-1-carboxamide is COc1ccc(S(=O)(=O)NCC2CCC(C(=O)NCCCN3CCCC3=O)CC2)cc1.
What is the InChIKey of 4-[[(4-methoxyphenyl)sulfonylamino]methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]cyclohexane-1-carboxamide?
The InChIKey is IQPKUUZRBQIYLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O5S/c1-30-19-9-11-20(12-10-19)31(28,29)24-16-17-5-7-18(8-6-17)22(27)23-13-3-15-25-14-2-4-21(25)26/h9-12,17-18,24H,2-8,13-16H2,1H3,(H,23,27).
What are the key properties of 4-[[(4-methoxyphenyl)sulfonylamino]methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]cyclohexane-1-carboxamide?
4-[[(4-methoxyphenyl)sulfonylamino]methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]cyclohexane-1-carboxamide has a molecular weight of 451.59 g/mol, XLogP of 1.91, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-methoxyphenyl)sulfonylamino]methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 5323389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).