N-[(2S)-1-[4-(3-chlorobenzoyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzenesulfonamide

C23H28ClN3O5S — CID 33190168

IUPACN-[(2S)-1-[4-(3-chlorobenzoyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N[C@H](C(=O)N2CCN(C(=O)c3cccc(Cl)c3)CC2)C(C)C)cc1
InChIInChI=1S/C23H28ClN3O5S/c1-16(2)21(25-33(30,31)20-9-7-19(32-3)8-10-20)23(29)27-13-11-26(12-14-27)22(28)17-5-4-6-18(24)15-17/h4-10,15-16,21,25H,11-14H2,1-3H3/t21-/m0/s1
InChIKeyVHVGKIJIVINVAT-NRFANRHFSA-N
MW494.01 g/mol
LogP2.64
Rot. Bonds7

About N-[(2S)-1-[4-(3-chlorobenzoyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzenesulfonamide

N-[(2S)-1-[4-(3-chlorobenzoyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzenesulfonamide (PubChem CID 33190168) has the molecular formula C23H28ClN3O5S and a molecular weight of 494.01 g/mol. Its IUPAC name is N-[(2S)-1-[4-(3-chlorobenzoyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[(2S)-1-[4-(3-chlorobenzoyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzenesulfonamide
PubChem CID33190168
Molecular FormulaC23H28ClN3O5S
Molecular Weight494.01 g/mol
Exact Mass493.14
IUPAC NameN-[(2S)-1-[4-(3-chlorobenzoyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N[C@H](C(=O)N2CCN(C(=O)c3cccc(Cl)c3)CC2)C(C)C)cc1
InChIInChI=1S/C23H28ClN3O5S/c1-16(2)21(25-33(30,31)20-9-7-19(32-3)8-10-20)23(29)27-13-11-26(12-14-27)22(28)17-5-4-6-18(24)15-17/h4-10,15-16,21,25H,11-14H2,1-3H3/t21-/m0/s1
InChIKeyVHVGKIJIVINVAT-NRFANRHFSA-N
XLogP2.64
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.01
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-methoxy-N-[(2S)-1-[4-(4-methoxybenzoyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzenesulfonamide
CID 38047743
(3-chlorophenyl)-[4-(4-methoxyphenyl)sulfonylpiperidin-1-yl]methanone
CID 90591909
N-cyclohexyl-4-[(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoyl]piperazine-1-carboxamide
CID 55938529
2-(3-chlorophenoxy)-1-[4-(4-methoxybenzoyl)piperazin-1-yl]propan-1-one
CID 55573903
(2R)-2-amino-1-[4-(3-chlorobenzoyl)piperazin-1-yl]propan-1-one
CID 119278856
4-[(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoyl]morpholine-2-carboxamide
CID 47088115
2-[4-(3-chlorobenzoyl)piperazin-1-yl]-N-(4-methoxyphenyl)acetamide
CID 55544316
[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]-(3-chlorophenyl)methanone
CID 33185375
N-[(2R)-3-methyl-1-oxo-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]butan-2-yl]naphthalene-2-sulfonamide
CID 41273552
4-methoxy-N-[(2S)-3-methyl-1-[4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]-1-oxobutan-2-yl]benzenesulfonamide
CID 55938940
N-[1-[4-(3-chlorophenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzenesulfonamide
CID 55345688
2-amino-1-[4-(3-chlorobenzoyl)piperazin-1-yl]-3-methoxypropan-1-one
CID 120984969

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[4-(3-chlorobenzoyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzenesulfonamide?
The IUPAC name of N-[(2S)-1-[4-(3-chlorobenzoyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzenesulfonamide (CID 33190168) is N-[(2S)-1-[4-(3-chlorobenzoyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzenesulfonamide.
What is the SMILES notation for N-[(2S)-1-[4-(3-chlorobenzoyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzenesulfonamide?
The canonical SMILES for N-[(2S)-1-[4-(3-chlorobenzoyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzenesulfonamide is COc1ccc(S(=O)(=O)N[C@H](C(=O)N2CCN(C(=O)c3cccc(Cl)c3)CC2)C(C)C)cc1.
What is the InChIKey of N-[(2S)-1-[4-(3-chlorobenzoyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzenesulfonamide?
The InChIKey is VHVGKIJIVINVAT-NRFANRHFSA-N. The full InChI is InChI=1S/C23H28ClN3O5S/c1-16(2)21(25-33(30,31)20-9-7-19(32-3)8-10-20)23(29)27-13-11-26(12-14-27)22(28)17-5-4-6-18(24)15-17/h4-10,15-16,21,25H,11-14H2,1-3H3/t21-/m0/s1.
What are the key properties of N-[(2S)-1-[4-(3-chlorobenzoyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzenesulfonamide?
N-[(2S)-1-[4-(3-chlorobenzoyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzenesulfonamide has a molecular weight of 494.01 g/mol, XLogP of 2.64, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[4-(3-chlorobenzoyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzenesulfonamide is sourced from PubChem (CID 33190168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).