N-[(1S)-1-(benzenesulfonyl)-2-[4-(4-methylbenzoyl)piperazin-1-yl]-2-oxoethyl]thiophene-2-carboxamide

C25H25N3O5S2 — CID 51857974

IUPACN-[(1S)-1-(benzenesulfonyl)-2-[4-(4-methylbenzoyl)piperazin-1-yl]-2-oxoethyl]thiophene-2-carboxamide
SMILESCc1ccc(C(=O)N2CCN(C(=O)[C@@H](NC(=O)c3cccs3)S(=O)(=O)c3ccccc3)CC2)cc1
InChIInChI=1S/C25H25N3O5S2/c1-18-9-11-19(12-10-18)24(30)27-13-15-28(16-14-27)25(31)23(26-22(29)21-8-5-17-34-21)35(32,33)20-6-3-2-4-7-20/h2-12,17,23H,13-16H2,1H3,(H,26,29)/t23-/m0/s1
InChIKeyJICPICLWHLHGCH-QHCPKHFHSA-N
MW511.63 g/mol
LogP2.57
Rot. Bonds6

About N-[(1S)-1-(benzenesulfonyl)-2-[4-(4-methylbenzoyl)piperazin-1-yl]-2-oxoethyl]thiophene-2-carboxamide

N-[(1S)-1-(benzenesulfonyl)-2-[4-(4-methylbenzoyl)piperazin-1-yl]-2-oxoethyl]thiophene-2-carboxamide (PubChem CID 51857974) has the molecular formula C25H25N3O5S2 and a molecular weight of 511.63 g/mol. Its IUPAC name is N-[(1S)-1-(benzenesulfonyl)-2-[4-(4-methylbenzoyl)piperazin-1-yl]-2-oxoethyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(benzenesulfonyl)-2-[4-(4-methylbenzoyl)piperazin-1-yl]-2-oxoethyl]thiophene-2-carboxamide
PubChem CID51857974
Molecular FormulaC25H25N3O5S2
Molecular Weight511.63 g/mol
Exact Mass511.12
IUPAC NameN-[(1S)-1-(benzenesulfonyl)-2-[4-(4-methylbenzoyl)piperazin-1-yl]-2-oxoethyl]thiophene-2-carboxamide
SMILESCc1ccc(C(=O)N2CCN(C(=O)[C@@H](NC(=O)c3cccs3)S(=O)(=O)c3ccccc3)CC2)cc1
InChIInChI=1S/C25H25N3O5S2/c1-18-9-11-19(12-10-18)24(30)27-13-15-28(16-14-27)25(31)23(26-22(29)21-8-5-17-34-21)35(32,33)20-6-3-2-4-7-20/h2-12,17,23H,13-16H2,1H3,(H,26,29)/t23-/m0/s1
InChIKeyJICPICLWHLHGCH-QHCPKHFHSA-N
XLogP2.57
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.63
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1S)-2-[4-(4-fluorobenzoyl)piperazin-1-yl]-1-(4-methylphenyl)sulfonyl-2-oxoethyl]thiophene-2-carboxamide
CID 98173582
N-[(1R)-1-(benzenesulfonyl)-2-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-oxoethyl]thiophene-2-carboxamide
CID 98173345
N-[(1S)-1-(benzenesulfonyl)-2-[4-(2-methoxybenzoyl)piperazin-1-yl]-2-oxoethyl]thiophene-2-carboxamide
CID 98173415
N-[(1R)-1-(benzenesulfonyl)-2-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-2-oxoethyl]thiophene-2-carboxamide
CID 98173426
N-[(1S)-1-(benzenesulfonyl)-2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-4-methylbenzamide
CID 51858051
N-[(1R)-1-(4-chlorophenyl)sulfonyl-2-oxo-2-(4-propanoylpiperazin-1-yl)ethyl]thiophene-2-carboxamide
CID 51857965
N-[(1R)-2-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-(4-methylphenyl)sulfonyl-2-oxoethyl]furan-2-carboxamide
CID 98173533
N-[1-(4-methylphenyl)sulfonyl-2-oxo-2-thiophen-2-ylethyl]acetamide
CID 44615102
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-methoxybenzamide
CID 51858044
N-[(1R)-1-(benzenesulfonyl)-2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-4-chlorobenzamide
CID 51858041
N-[(1R)-2-[4-(2-methylbenzoyl)piperazin-1-yl]-1-(4-methylphenyl)sulfonyl-2-oxoethyl]furan-2-carboxamide
CID 42558371

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(benzenesulfonyl)-2-[4-(4-methylbenzoyl)piperazin-1-yl]-2-oxoethyl]thiophene-2-carboxamide?
The IUPAC name of N-[(1S)-1-(benzenesulfonyl)-2-[4-(4-methylbenzoyl)piperazin-1-yl]-2-oxoethyl]thiophene-2-carboxamide (CID 51857974) is N-[(1S)-1-(benzenesulfonyl)-2-[4-(4-methylbenzoyl)piperazin-1-yl]-2-oxoethyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[(1S)-1-(benzenesulfonyl)-2-[4-(4-methylbenzoyl)piperazin-1-yl]-2-oxoethyl]thiophene-2-carboxamide?
The canonical SMILES for N-[(1S)-1-(benzenesulfonyl)-2-[4-(4-methylbenzoyl)piperazin-1-yl]-2-oxoethyl]thiophene-2-carboxamide is Cc1ccc(C(=O)N2CCN(C(=O)[C@@H](NC(=O)c3cccs3)S(=O)(=O)c3ccccc3)CC2)cc1.
What is the InChIKey of N-[(1S)-1-(benzenesulfonyl)-2-[4-(4-methylbenzoyl)piperazin-1-yl]-2-oxoethyl]thiophene-2-carboxamide?
The InChIKey is JICPICLWHLHGCH-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H25N3O5S2/c1-18-9-11-19(12-10-18)24(30)27-13-15-28(16-14-27)25(31)23(26-22(29)21-8-5-17-34-21)35(32,33)20-6-3-2-4-7-20/h2-12,17,23H,13-16H2,1H3,(H,26,29)/t23-/m0/s1.
What are the key properties of N-[(1S)-1-(benzenesulfonyl)-2-[4-(4-methylbenzoyl)piperazin-1-yl]-2-oxoethyl]thiophene-2-carboxamide?
N-[(1S)-1-(benzenesulfonyl)-2-[4-(4-methylbenzoyl)piperazin-1-yl]-2-oxoethyl]thiophene-2-carboxamide has a molecular weight of 511.63 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(benzenesulfonyl)-2-[4-(4-methylbenzoyl)piperazin-1-yl]-2-oxoethyl]thiophene-2-carboxamide is sourced from PubChem (CID 51857974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).