N-cycloheptyl-1-(4-isocyanatophenyl)sulfonylpiperidine-4-carboxamide

C20H27N3O4S — CID 57396877

IUPACN-cycloheptyl-1-(4-isocyanatophenyl)sulfonylpiperidine-4-carboxamide
SMILESO=C=Nc1ccc(S(=O)(=O)N2CCC(C(=O)NC3CCCCCC3)CC2)cc1
InChIInChI=1S/C20H27N3O4S/c24-15-21-17-7-9-19(10-8-17)28(26,27)23-13-11-16(12-14-23)20(25)22-18-5-3-1-2-4-6-18/h7-10,16,18H,1-6,11-14H2,(H,22,25)
InChIKeyNSKVSWSSAPJCGL-UHFFFAOYSA-N
MW405.52 g/mol
LogP2.89
Rot. Bonds5

About N-cycloheptyl-1-(4-isocyanatophenyl)sulfonylpiperidine-4-carboxamide

N-cycloheptyl-1-(4-isocyanatophenyl)sulfonylpiperidine-4-carboxamide (PubChem CID 57396877) has the molecular formula C20H27N3O4S and a molecular weight of 405.52 g/mol. Its IUPAC name is N-cycloheptyl-1-(4-isocyanatophenyl)sulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-cycloheptyl-1-(4-isocyanatophenyl)sulfonylpiperidine-4-carboxamide
PubChem CID57396877
Molecular FormulaC20H27N3O4S
Molecular Weight405.52 g/mol
Exact Mass405.17
IUPAC NameN-cycloheptyl-1-(4-isocyanatophenyl)sulfonylpiperidine-4-carboxamide
SMILESO=C=Nc1ccc(S(=O)(=O)N2CCC(C(=O)NC3CCCCCC3)CC2)cc1
InChIInChI=1S/C20H27N3O4S/c24-15-21-17-7-9-19(10-8-17)28(26,27)23-13-11-16(12-14-23)20(25)22-18-5-3-1-2-4-6-18/h7-10,16,18H,1-6,11-14H2,(H,22,25)
InChIKeyNSKVSWSSAPJCGL-UHFFFAOYSA-N
XLogP2.89
TPSA95.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

N-(4-piperidin-1-ylsulfonylphenyl)cyclohexanecarboxamide
CID 1013273
N-benzyl-1-((4-(2-oxopyrrolidin-1-yl)phenyl)sulfonyl)piperidine-4-carboxamide
CID 17585685
1-[(4-Aminophenyl)sulfonyl]piperidin-2-One
CID 90657104
N-cycloheptyl-1-(phenylsulfonyl)-4-piperidinecarboxamide
CID 1327626
3-({[4-(acetylamino)phenyl]sulfonyl}amino)-N-(sec-butyl)-4-methylpentanamide
CID 3631615
N-{4-[({[4-(piperidin-1-ylcarbonyl)cyclohexyl]methyl}amino)sulfonyl]phenyl}acetamide
CID 4340275
N-Butyl-4-[(4-acetamidobenzenesulfonamido)methyl]cyclohexane-1-carboxamide
CID 5323379
5-oxo-N-(4-piperidin-1-ylsulfonylphenyl)-1-propan-2-ylpyrrolidine-3-carboxamide
CID 6462704
1-{[4-(acetylamino)phenyl]sulfonyl}-N-[3-(benzylamino)-3-oxopropyl]piperidine-4-carboxamide
CID 17585539
4-(4-Methyl-piperidin-1-yl)-N-(4-sulfamoyl-phenyl)-butyramide
CID 44391859
N-cycloheptyl-1-(4-fluoro-2-nitrophenyl)sulfonylpiperidine-4-carboxamide
CID 57391544
N-cycloheptyl-1-(2-nitrophenyl)sulfonylpiperidine-4-carboxamide
CID 57393387

Frequently Asked Questions

What is the IUPAC name of N-cycloheptyl-1-(4-isocyanatophenyl)sulfonylpiperidine-4-carboxamide?
The IUPAC name of N-cycloheptyl-1-(4-isocyanatophenyl)sulfonylpiperidine-4-carboxamide (CID 57396877) is N-cycloheptyl-1-(4-isocyanatophenyl)sulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-cycloheptyl-1-(4-isocyanatophenyl)sulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-cycloheptyl-1-(4-isocyanatophenyl)sulfonylpiperidine-4-carboxamide is O=C=Nc1ccc(S(=O)(=O)N2CCC(C(=O)NC3CCCCCC3)CC2)cc1.
What is the InChIKey of N-cycloheptyl-1-(4-isocyanatophenyl)sulfonylpiperidine-4-carboxamide?
The InChIKey is NSKVSWSSAPJCGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O4S/c24-15-21-17-7-9-19(10-8-17)28(26,27)23-13-11-16(12-14-23)20(25)22-18-5-3-1-2-4-6-18/h7-10,16,18H,1-6,11-14H2,(H,22,25).
What are the key properties of N-cycloheptyl-1-(4-isocyanatophenyl)sulfonylpiperidine-4-carboxamide?
N-cycloheptyl-1-(4-isocyanatophenyl)sulfonylpiperidine-4-carboxamide has a molecular weight of 405.52 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cycloheptyl-1-(4-isocyanatophenyl)sulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 57396877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).