1-[4-[(2-chloroacetyl)amino]-2-[[(1R)-1-phenylethyl]sulfamoyl]phenyl]piperidine-4-carboxamide

C22H27ClN4O4S — CID 93018894

IUPAC1-[4-[(2-chloroacetyl)amino]-2-[[(1R)-1-phenylethyl]sulfamoyl]phenyl]piperidine-4-carboxamide
SMILESC[C@@H](NS(=O)(=O)c1cc(NC(=O)CCl)ccc1N1CCC(C(N)=O)CC1)c1ccccc1
InChIInChI=1S/C22H27ClN4O4S/c1-15(16-5-3-2-4-6-16)26-32(30,31)20-13-18(25-21(28)14-23)7-8-19(20)27-11-9-17(10-12-27)22(24)29/h2-8,13,15,17,26H,9-12,14H2,1H3,(H2,24,29)(H,25,28)/t15-/m1/s1
InChIKeyIBXYUGHHJRBNON-OAHLLOKOSA-N
MW479.00 g/mol
LogP2.61
Rot. Bonds8

About 1-[4-[(2-chloroacetyl)amino]-2-[[(1R)-1-phenylethyl]sulfamoyl]phenyl]piperidine-4-carboxamide

1-[4-[(2-chloroacetyl)amino]-2-[[(1R)-1-phenylethyl]sulfamoyl]phenyl]piperidine-4-carboxamide (PubChem CID 93018894) has the molecular formula C22H27ClN4O4S and a molecular weight of 479.00 g/mol. Its IUPAC name is 1-[4-[(2-chloroacetyl)amino]-2-[[(1R)-1-phenylethyl]sulfamoyl]phenyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[4-[(2-chloroacetyl)amino]-2-[[(1R)-1-phenylethyl]sulfamoyl]phenyl]piperidine-4-carboxamide
PubChem CID93018894
Molecular FormulaC22H27ClN4O4S
Molecular Weight479.00 g/mol
Exact Mass478.14
IUPAC Name1-[4-[(2-chloroacetyl)amino]-2-[[(1R)-1-phenylethyl]sulfamoyl]phenyl]piperidine-4-carboxamide
SMILESC[C@@H](NS(=O)(=O)c1cc(NC(=O)CCl)ccc1N1CCC(C(N)=O)CC1)c1ccccc1
InChIInChI=1S/C22H27ClN4O4S/c1-15(16-5-3-2-4-6-16)26-32(30,31)20-13-18(25-21(28)14-23)7-8-19(20)27-11-9-17(10-12-27)22(24)29/h2-8,13,15,17,26H,9-12,14H2,1H3,(H2,24,29)(H,25,28)/t15-/m1/s1
InChIKeyIBXYUGHHJRBNON-OAHLLOKOSA-N
XLogP2.61
TPSA121.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.00
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[(2-phenoxyacetyl)amino]-2-(1-phenylethylsulfamoyl)phenyl]piperidine-4-carboxamide
CID 42882175
1-[4-[(3,5-dimethoxybenzoyl)amino]-2-(1-phenylethylsulfamoyl)phenyl]piperidine-4-carboxamide
CID 46110555
1-[2-[[(2R)-butan-2-yl]sulfamoyl]-4-[(2-fluorobenzoyl)amino]phenyl]piperidine-4-carboxamide
CID 93018883
N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(1-phenylethylsulfamoyl)phenyl]-2-phenylacetamide
CID 46110405
ethyl (3S)-1-[4-[(2,2-dichloroacetyl)amino]-2-[[(1R)-1-phenylethyl]sulfamoyl]phenyl]piperidine-3-carboxylate
CID 98640065
ethyl 1-[4-(cyclopropanecarbonylamino)-2-(1-phenylethylsulfamoyl)phenyl]piperidine-3-carboxylate
CID 46110458
ethyl 1-[4-(2-methylpropanoylamino)-2-(1-phenylethylsulfamoyl)phenyl]piperidine-3-carboxylate
CID 46110456
ethyl (3R)-1-[4-[[(2S)-2-chloro-2-phenylacetyl]amino]-2-[[(1S)-1-phenylethyl]sulfamoyl]phenyl]piperidine-3-carboxylate
CID 99729573
ethyl (3R)-1-[4-(3-cyclopentylpropanoylamino)-2-[[(1R)-1-phenylethyl]sulfamoyl]phenyl]piperidine-3-carboxylate
CID 98640098
ethyl (3S)-1-[4-(cyclohexanecarbonylamino)-2-[[(1S)-1-phenylethyl]sulfamoyl]phenyl]piperidine-3-carboxylate
CID 98410166
3-[[(1S)-1-phenylethyl]sulfamoyl]-4-pyrrolidin-1-ylbenzoic acid
CID 99979248
1-butyl-3-[4-(4-ethylpiperazin-1-yl)-3-[[(1R)-1-phenylethyl]sulfamoyl]phenyl]urea
CID 93018912

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-chloroacetyl)amino]-2-[[(1R)-1-phenylethyl]sulfamoyl]phenyl]piperidine-4-carboxamide?
The IUPAC name of 1-[4-[(2-chloroacetyl)amino]-2-[[(1R)-1-phenylethyl]sulfamoyl]phenyl]piperidine-4-carboxamide (CID 93018894) is 1-[4-[(2-chloroacetyl)amino]-2-[[(1R)-1-phenylethyl]sulfamoyl]phenyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[4-[(2-chloroacetyl)amino]-2-[[(1R)-1-phenylethyl]sulfamoyl]phenyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[4-[(2-chloroacetyl)amino]-2-[[(1R)-1-phenylethyl]sulfamoyl]phenyl]piperidine-4-carboxamide is C[C@@H](NS(=O)(=O)c1cc(NC(=O)CCl)ccc1N1CCC(C(N)=O)CC1)c1ccccc1.
What is the InChIKey of 1-[4-[(2-chloroacetyl)amino]-2-[[(1R)-1-phenylethyl]sulfamoyl]phenyl]piperidine-4-carboxamide?
The InChIKey is IBXYUGHHJRBNON-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H27ClN4O4S/c1-15(16-5-3-2-4-6-16)26-32(30,31)20-13-18(25-21(28)14-23)7-8-19(20)27-11-9-17(10-12-27)22(24)29/h2-8,13,15,17,26H,9-12,14H2,1H3,(H2,24,29)(H,25,28)/t15-/m1/s1.
What are the key properties of 1-[4-[(2-chloroacetyl)amino]-2-[[(1R)-1-phenylethyl]sulfamoyl]phenyl]piperidine-4-carboxamide?
1-[4-[(2-chloroacetyl)amino]-2-[[(1R)-1-phenylethyl]sulfamoyl]phenyl]piperidine-4-carboxamide has a molecular weight of 479.00 g/mol, XLogP of 2.61, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-chloroacetyl)amino]-2-[[(1R)-1-phenylethyl]sulfamoyl]phenyl]piperidine-4-carboxamide is sourced from PubChem (CID 93018894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).