N-[(1R)-2-[4-(2-methylbenzoyl)piperazin-1-yl]-1-(4-methylphenyl)sulfonyl-2-oxoethyl]furan-2-carboxamide

C26H27N3O6S — CID 42558371

IUPACN-[(1R)-2-[4-(2-methylbenzoyl)piperazin-1-yl]-1-(4-methylphenyl)sulfonyl-2-oxoethyl]furan-2-carboxamide
SMILESCc1ccc(S(=O)(=O)[C@@H](NC(=O)c2ccco2)C(=O)N2CCN(C(=O)c3ccccc3C)CC2)cc1
InChIInChI=1S/C26H27N3O6S/c1-18-9-11-20(12-10-18)36(33,34)24(27-23(30)22-8-5-17-35-22)26(32)29-15-13-28(14-16-29)25(31)21-7-4-3-6-19(21)2/h3-12,17,24H,13-16H2,1-2H3,(H,27,30)/t24-/m1/s1
InChIKeyPTROKCXRUUWLDH-XMMPIXPASA-N
MW509.58 g/mol
LogP2.41
Rot. Bonds6

About N-[(1R)-2-[4-(2-methylbenzoyl)piperazin-1-yl]-1-(4-methylphenyl)sulfonyl-2-oxoethyl]furan-2-carboxamide

N-[(1R)-2-[4-(2-methylbenzoyl)piperazin-1-yl]-1-(4-methylphenyl)sulfonyl-2-oxoethyl]furan-2-carboxamide (PubChem CID 42558371) has the molecular formula C26H27N3O6S and a molecular weight of 509.58 g/mol. Its IUPAC name is N-[(1R)-2-[4-(2-methylbenzoyl)piperazin-1-yl]-1-(4-methylphenyl)sulfonyl-2-oxoethyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[(1R)-2-[4-(2-methylbenzoyl)piperazin-1-yl]-1-(4-methylphenyl)sulfonyl-2-oxoethyl]furan-2-carboxamide
PubChem CID42558371
Molecular FormulaC26H27N3O6S
Molecular Weight509.58 g/mol
Exact Mass509.16
IUPAC NameN-[(1R)-2-[4-(2-methylbenzoyl)piperazin-1-yl]-1-(4-methylphenyl)sulfonyl-2-oxoethyl]furan-2-carboxamide
SMILESCc1ccc(S(=O)(=O)[C@@H](NC(=O)c2ccco2)C(=O)N2CCN(C(=O)c3ccccc3C)CC2)cc1
InChIInChI=1S/C26H27N3O6S/c1-18-9-11-20(12-10-18)36(33,34)24(27-23(30)22-8-5-17-35-22)26(32)29-15-13-28(14-16-29)25(31)21-7-4-3-6-19(21)2/h3-12,17,24H,13-16H2,1-2H3,(H,27,30)/t24-/m1/s1
InChIKeyPTROKCXRUUWLDH-XMMPIXPASA-N
XLogP2.41
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.58
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1S)-1-(benzenesulfonyl)-2-[4-(2-methylbenzoyl)piperazin-1-yl]-2-oxoethyl]furan-2-carboxamide
CID 42558379
N-[(1R)-2-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-(4-methylphenyl)sulfonyl-2-oxoethyl]furan-2-carboxamide
CID 98173533
N-[(1S)-1-(benzenesulfonyl)-2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-4-methylbenzamide
CID 51858051
N-[(1S)-1-(4-fluorophenyl)sulfonyl-2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]furan-2-carboxamide
CID 42558382
N-[(1S)-1-(benzenesulfonyl)-2-[4-(3-fluorobenzoyl)piperazin-1-yl]-2-oxoethyl]furan-2-carboxamide
CID 41201756
N-[(1R)-1-(benzenesulfonyl)-2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-4-methoxybenzamide
CID 51858044
N-[(1S)-1-(4-chlorophenyl)sulfonyl-2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]furan-2-carboxamide
CID 98173237
N-[(1R)-1-(benzenesulfonyl)-2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-4-chlorobenzamide
CID 51858041
N-[(1S)-2-(4-acetylpiperazin-1-yl)-1-(4-methylphenyl)sulfonyl-2-oxoethyl]-2-methoxybenzamide
CID 51858156
N-[(1R)-1-(4-chlorophenyl)sulfonyl-2-[4-(3-fluorobenzoyl)piperazin-1-yl]-2-oxoethyl]furan-2-carboxamide
CID 98173504
N-[(1R)-2-[4-(4-ethoxybenzoyl)piperazin-1-yl]-1-(4-fluorophenyl)sulfonyl-2-oxoethyl]furan-2-carboxamide
CID 98173561
(2-methylphenyl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
CID 1075998

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-2-[4-(2-methylbenzoyl)piperazin-1-yl]-1-(4-methylphenyl)sulfonyl-2-oxoethyl]furan-2-carboxamide?
The IUPAC name of N-[(1R)-2-[4-(2-methylbenzoyl)piperazin-1-yl]-1-(4-methylphenyl)sulfonyl-2-oxoethyl]furan-2-carboxamide (CID 42558371) is N-[(1R)-2-[4-(2-methylbenzoyl)piperazin-1-yl]-1-(4-methylphenyl)sulfonyl-2-oxoethyl]furan-2-carboxamide.
What is the SMILES notation for N-[(1R)-2-[4-(2-methylbenzoyl)piperazin-1-yl]-1-(4-methylphenyl)sulfonyl-2-oxoethyl]furan-2-carboxamide?
The canonical SMILES for N-[(1R)-2-[4-(2-methylbenzoyl)piperazin-1-yl]-1-(4-methylphenyl)sulfonyl-2-oxoethyl]furan-2-carboxamide is Cc1ccc(S(=O)(=O)[C@@H](NC(=O)c2ccco2)C(=O)N2CCN(C(=O)c3ccccc3C)CC2)cc1.
What is the InChIKey of N-[(1R)-2-[4-(2-methylbenzoyl)piperazin-1-yl]-1-(4-methylphenyl)sulfonyl-2-oxoethyl]furan-2-carboxamide?
The InChIKey is PTROKCXRUUWLDH-XMMPIXPASA-N. The full InChI is InChI=1S/C26H27N3O6S/c1-18-9-11-20(12-10-18)36(33,34)24(27-23(30)22-8-5-17-35-22)26(32)29-15-13-28(14-16-29)25(31)21-7-4-3-6-19(21)2/h3-12,17,24H,13-16H2,1-2H3,(H,27,30)/t24-/m1/s1.
What are the key properties of N-[(1R)-2-[4-(2-methylbenzoyl)piperazin-1-yl]-1-(4-methylphenyl)sulfonyl-2-oxoethyl]furan-2-carboxamide?
N-[(1R)-2-[4-(2-methylbenzoyl)piperazin-1-yl]-1-(4-methylphenyl)sulfonyl-2-oxoethyl]furan-2-carboxamide has a molecular weight of 509.58 g/mol, XLogP of 2.41, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-2-[4-(2-methylbenzoyl)piperazin-1-yl]-1-(4-methylphenyl)sulfonyl-2-oxoethyl]furan-2-carboxamide is sourced from PubChem (CID 42558371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).