1-(4-methylphenyl)sulfonyl-N-(1-oxo-3H-2-benzofuran-5-yl)piperidine-4-carboxamide

C21H22N2O5S — CID 648497

IUPAC1-(4-methylphenyl)sulfonyl-N-(1-oxo-3H-2-benzofuran-5-yl)piperidine-4-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc4c(c3)COC4=O)CC2)cc1
InChIInChI=1S/C21H22N2O5S/c1-14-2-5-18(6-3-14)29(26,27)23-10-8-15(9-11-23)20(24)22-17-4-7-19-16(12-17)13-28-21(19)25/h2-7,12,15H,8-11,13H2,1H3,(H,22,24)
InChIKeyDLNRNSFBBKWQPB-UHFFFAOYSA-N
MW414.48 g/mol
LogP2.70
Rot. Bonds4

About 1-(4-methylphenyl)sulfonyl-N-(1-oxo-3H-2-benzofuran-5-yl)piperidine-4-carboxamide

1-(4-methylphenyl)sulfonyl-N-(1-oxo-3H-2-benzofuran-5-yl)piperidine-4-carboxamide (PubChem CID 648497) has the molecular formula C21H22N2O5S and a molecular weight of 414.48 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonyl-N-(1-oxo-3H-2-benzofuran-5-yl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonyl-N-(1-oxo-3H-2-benzofuran-5-yl)piperidine-4-carboxamide
PubChem CID648497
Molecular FormulaC21H22N2O5S
Molecular Weight414.48 g/mol
Exact Mass414.12
IUPAC Name1-(4-methylphenyl)sulfonyl-N-(1-oxo-3H-2-benzofuran-5-yl)piperidine-4-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc4c(c3)COC4=O)CC2)cc1
InChIInChI=1S/C21H22N2O5S/c1-14-2-5-18(6-3-14)29(26,27)23-10-8-15(9-11-23)20(24)22-17-4-7-19-16(12-17)13-28-21(19)25/h2-7,12,15H,8-11,13H2,1H3,(H,22,24)
InChIKeyDLNRNSFBBKWQPB-UHFFFAOYSA-N
XLogP2.70
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Methyl 4-(azepan-1-yl)-3-[[4-[4-(1-methylpiperidin-4-yl)butyl]phenyl]sulfonylamino]benzoate
CID 137349318
ethyl (3Z)-2-oxo-3-{[(4-sulfamoylphenyl)amino]methylidene}-2,3-dihydro-1H-indole-4-carboxylate
CID 57282743
Methyl 4-(1-tosylpyrrolidine-2-carboxamido)benzoate
CID 4159774
Ethyl 4-(1-propanoyl-2,3-dihydro-1H-indole-5-sulfonamido)benzoate
CID 15990560
Ethyl 4-[(4-methylphenyl)sulfonylcarbamoylamino]benzoate
CID 1071005
3-[4-(4-Methyl-piperazine-1-sulfonyl)-benzoylamino]-benzoic acid methyl ester
CID 655078
methyl 4-(2-(1,1-dioxido-3-oxobenzo[d]isothiazol-2(3H)-yl)acetamido)benzoate
CID 1084167
Ethyl 4-({[1-(ethylsulfonyl)-4-piperidinyl]carbonyl}amino)benzoate
CID 1293458
Ethyl 4-({2-[methyl(phenylsulfonyl)amino]benzoyl}amino)benzoate
CID 1303909
methyl 4-({N-benzyl-N-[(4-methylphenyl)sulfonyl]glycyl}amino)benzoate
CID 1315321
4-tert-butyl-N-(1-oxo-1,3-dihydro-2-benzofuran-5-yl)benzenesulfonamide
CID 2227042
Methyl 4-[(3-{4-[(ethylamino)sulfonyl]phenyl}propanoyl)amino]benzoate
CID 2242819

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfonyl-N-(1-oxo-3H-2-benzofuran-5-yl)piperidine-4-carboxamide?
The IUPAC name of 1-(4-methylphenyl)sulfonyl-N-(1-oxo-3H-2-benzofuran-5-yl)piperidine-4-carboxamide (CID 648497) is 1-(4-methylphenyl)sulfonyl-N-(1-oxo-3H-2-benzofuran-5-yl)piperidine-4-carboxamide.
What is the SMILES notation for 1-(4-methylphenyl)sulfonyl-N-(1-oxo-3H-2-benzofuran-5-yl)piperidine-4-carboxamide?
The canonical SMILES for 1-(4-methylphenyl)sulfonyl-N-(1-oxo-3H-2-benzofuran-5-yl)piperidine-4-carboxamide is Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc4c(c3)COC4=O)CC2)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfonyl-N-(1-oxo-3H-2-benzofuran-5-yl)piperidine-4-carboxamide?
The InChIKey is DLNRNSFBBKWQPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O5S/c1-14-2-5-18(6-3-14)29(26,27)23-10-8-15(9-11-23)20(24)22-17-4-7-19-16(12-17)13-28-21(19)25/h2-7,12,15H,8-11,13H2,1H3,(H,22,24).
What are the key properties of 1-(4-methylphenyl)sulfonyl-N-(1-oxo-3H-2-benzofuran-5-yl)piperidine-4-carboxamide?
1-(4-methylphenyl)sulfonyl-N-(1-oxo-3H-2-benzofuran-5-yl)piperidine-4-carboxamide has a molecular weight of 414.48 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfonyl-N-(1-oxo-3H-2-benzofuran-5-yl)piperidine-4-carboxamide is sourced from PubChem (CID 648497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).