N-[(1S)-1-(4-chlorophenyl)sulfonyl-2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]furan-2-carboxamide

C22H20ClN3O6S2 — CID 98173237

IUPACN-[(1S)-1-(4-chlorophenyl)sulfonyl-2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]furan-2-carboxamide
SMILESO=C(N[C@H](C(=O)N1CCN(C(=O)c2cccs2)CC1)S(=O)(=O)c1ccc(Cl)cc1)c1ccco1
InChIInChI=1S/C22H20ClN3O6S2/c23-15-5-7-16(8-6-15)34(30,31)20(24-19(27)17-3-1-13-32-17)22(29)26-11-9-25(10-12-26)21(28)18-4-2-14-33-18/h1-8,13-14,20H,9-12H2,(H,24,27)/t20-/m0/s1
InChIKeyWRZKHORKRXEKMD-FQEVSTJZSA-N
MW522.00 g/mol
LogP2.51
Rot. Bonds6

About N-[(1S)-1-(4-chlorophenyl)sulfonyl-2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]furan-2-carboxamide

N-[(1S)-1-(4-chlorophenyl)sulfonyl-2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]furan-2-carboxamide (PubChem CID 98173237) has the molecular formula C22H20ClN3O6S2 and a molecular weight of 522.00 g/mol. Its IUPAC name is N-[(1S)-1-(4-chlorophenyl)sulfonyl-2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(4-chlorophenyl)sulfonyl-2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]furan-2-carboxamide
PubChem CID98173237
Molecular FormulaC22H20ClN3O6S2
Molecular Weight522.00 g/mol
Exact Mass521.05
IUPAC NameN-[(1S)-1-(4-chlorophenyl)sulfonyl-2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]furan-2-carboxamide
SMILESO=C(N[C@H](C(=O)N1CCN(C(=O)c2cccs2)CC1)S(=O)(=O)c1ccc(Cl)cc1)c1ccco1
InChIInChI=1S/C22H20ClN3O6S2/c23-15-5-7-16(8-6-15)34(30,31)20(24-19(27)17-3-1-13-32-17)22(29)26-11-9-25(10-12-26)21(28)18-4-2-14-33-18/h1-8,13-14,20H,9-12H2,(H,24,27)/t20-/m0/s1
InChIKeyWRZKHORKRXEKMD-FQEVSTJZSA-N
XLogP2.51
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.00
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(1R)-2-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-(4-methylphenyl)sulfonyl-2-oxoethyl]furan-2-carboxamide
CID 98173533
N-[(1R)-1-(4-chlorophenyl)sulfonyl-2-[4-(3-fluorobenzoyl)piperazin-1-yl]-2-oxoethyl]furan-2-carboxamide
CID 98173504
N-[(1R)-1-(benzenesulfonyl)-2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-4-chlorobenzamide
CID 51858041
N-[(1S)-1-(4-fluorophenyl)sulfonyl-2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]furan-2-carboxamide
CID 42558382
N-[(1R)-1-(4-chlorophenyl)sulfonyl-2-oxo-2-(4-propanoylpiperazin-1-yl)ethyl]thiophene-2-carboxamide
CID 51857965
N-[(1R)-2-[4-(2-methylbenzoyl)piperazin-1-yl]-1-(4-methylphenyl)sulfonyl-2-oxoethyl]furan-2-carboxamide
CID 42558371
N-[(1S)-1-(benzenesulfonyl)-2-[4-(2-methylbenzoyl)piperazin-1-yl]-2-oxoethyl]furan-2-carboxamide
CID 42558379
N-[(2S)-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide
CID 24536788
N-[(1S)-1-(benzenesulfonyl)-2-[4-(3-fluorobenzoyl)piperazin-1-yl]-2-oxoethyl]furan-2-carboxamide
CID 41201756
N-[(1S)-1-(benzenesulfonyl)-2-[4-(4-methylbenzoyl)piperazin-1-yl]-2-oxoethyl]thiophene-2-carboxamide
CID 51857974
N-[(1S)-2-[4-(4-fluorobenzoyl)piperazin-1-yl]-1-(4-methylphenyl)sulfonyl-2-oxoethyl]thiophene-2-carboxamide
CID 98173582
N-[(1S)-1-(benzenesulfonyl)-2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-4-methylbenzamide
CID 51858051

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-chlorophenyl)sulfonyl-2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]furan-2-carboxamide?
The IUPAC name of N-[(1S)-1-(4-chlorophenyl)sulfonyl-2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]furan-2-carboxamide (CID 98173237) is N-[(1S)-1-(4-chlorophenyl)sulfonyl-2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]furan-2-carboxamide.
What is the SMILES notation for N-[(1S)-1-(4-chlorophenyl)sulfonyl-2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]furan-2-carboxamide?
The canonical SMILES for N-[(1S)-1-(4-chlorophenyl)sulfonyl-2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]furan-2-carboxamide is O=C(N[C@H](C(=O)N1CCN(C(=O)c2cccs2)CC1)S(=O)(=O)c1ccc(Cl)cc1)c1ccco1.
What is the InChIKey of N-[(1S)-1-(4-chlorophenyl)sulfonyl-2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]furan-2-carboxamide?
The InChIKey is WRZKHORKRXEKMD-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H20ClN3O6S2/c23-15-5-7-16(8-6-15)34(30,31)20(24-19(27)17-3-1-13-32-17)22(29)26-11-9-25(10-12-26)21(28)18-4-2-14-33-18/h1-8,13-14,20H,9-12H2,(H,24,27)/t20-/m0/s1.
What are the key properties of N-[(1S)-1-(4-chlorophenyl)sulfonyl-2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]furan-2-carboxamide?
N-[(1S)-1-(4-chlorophenyl)sulfonyl-2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]furan-2-carboxamide has a molecular weight of 522.00 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-chlorophenyl)sulfonyl-2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]furan-2-carboxamide is sourced from PubChem (CID 98173237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).