4-(3,4-dimethoxyphenyl)sulfonyl-N-(4-phenylbutan-2-yl)piperazine-1-carboxamide

C23H31N3O5S — CID 46486034

IUPAC4-(3,4-dimethoxyphenyl)sulfonyl-N-(4-phenylbutan-2-yl)piperazine-1-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CCN(C(=O)NC(C)CCc3ccccc3)CC2)cc1OC
InChIInChI=1S/C23H31N3O5S/c1-18(9-10-19-7-5-4-6-8-19)24-23(27)25-13-15-26(16-14-25)32(28,29)20-11-12-21(30-2)22(17-20)31-3/h4-8,11-12,17-18H,9-10,13-16H2,1-3H3,(H,24,27)
InChIKeyKHRUBTWLBYOAOX-UHFFFAOYSA-N
MW461.58 g/mol
LogP2.74
Rot. Bonds8

About 4-(3,4-dimethoxyphenyl)sulfonyl-N-(4-phenylbutan-2-yl)piperazine-1-carboxamide

4-(3,4-dimethoxyphenyl)sulfonyl-N-(4-phenylbutan-2-yl)piperazine-1-carboxamide (PubChem CID 46486034) has the molecular formula C23H31N3O5S and a molecular weight of 461.58 g/mol. Its IUPAC name is 4-(3,4-dimethoxyphenyl)sulfonyl-N-(4-phenylbutan-2-yl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(3,4-dimethoxyphenyl)sulfonyl-N-(4-phenylbutan-2-yl)piperazine-1-carboxamide
PubChem CID46486034
Molecular FormulaC23H31N3O5S
Molecular Weight461.58 g/mol
Exact Mass461.20
IUPAC Name4-(3,4-dimethoxyphenyl)sulfonyl-N-(4-phenylbutan-2-yl)piperazine-1-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CCN(C(=O)NC(C)CCc3ccccc3)CC2)cc1OC
InChIInChI=1S/C23H31N3O5S/c1-18(9-10-19-7-5-4-6-8-19)24-23(27)25-13-15-26(16-14-25)32(28,29)20-11-12-21(30-2)22(17-20)31-3/h4-8,11-12,17-18H,9-10,13-16H2,1-3H3,(H,24,27)
InChIKeyKHRUBTWLBYOAOX-UHFFFAOYSA-N
XLogP2.74
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.58
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(3,4-dimethoxyphenyl)sulfonyl-N-pentan-2-ylpiperazine-1-carboxamide
CID 46486070
4-(3-bromophenyl)sulfonyl-N-[(2S)-4-phenylbutan-2-yl]piperazine-1-carboxamide
CID 27534090
5-(azepan-1-ylsulfonyl)-2-methoxy-N-[(2S)-4-phenylbutan-2-yl]benzamide
CID 51904194
4-(2-chlorophenyl)sulfonyl-N-[(2R)-4-phenylbutan-2-yl]piperazine-1-carboxamide
CID 25490786
3-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-3-oxopropanoic acid
CID 2051859
2-methyl-5-(4-methylpiperazin-1-yl)sulfonyl-N-[(2R)-4-phenylbutan-2-yl]benzamide
CID 99968948
3-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-3-oxopropanoate
CID 2051858
1-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-[methyl(3-methylbutyl)amino]ethanone
CID 55848243
1-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-ethoxypropan-1-one
CID 55686589
2-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoacetate
CID 2051856
(2S)-2-[4-(benzenesulfonyl)piperazin-1-yl]-N-[(2R)-4-phenylbutan-2-yl]propanamide
CID 8899881
1-N-(4-phenylbutan-2-yl)piperidine-1,4-dicarboxamide
CID 51074335

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethoxyphenyl)sulfonyl-N-(4-phenylbutan-2-yl)piperazine-1-carboxamide?
The IUPAC name of 4-(3,4-dimethoxyphenyl)sulfonyl-N-(4-phenylbutan-2-yl)piperazine-1-carboxamide (CID 46486034) is 4-(3,4-dimethoxyphenyl)sulfonyl-N-(4-phenylbutan-2-yl)piperazine-1-carboxamide.
What is the SMILES notation for 4-(3,4-dimethoxyphenyl)sulfonyl-N-(4-phenylbutan-2-yl)piperazine-1-carboxamide?
The canonical SMILES for 4-(3,4-dimethoxyphenyl)sulfonyl-N-(4-phenylbutan-2-yl)piperazine-1-carboxamide is COc1ccc(S(=O)(=O)N2CCN(C(=O)NC(C)CCc3ccccc3)CC2)cc1OC.
What is the InChIKey of 4-(3,4-dimethoxyphenyl)sulfonyl-N-(4-phenylbutan-2-yl)piperazine-1-carboxamide?
The InChIKey is KHRUBTWLBYOAOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O5S/c1-18(9-10-19-7-5-4-6-8-19)24-23(27)25-13-15-26(16-14-25)32(28,29)20-11-12-21(30-2)22(17-20)31-3/h4-8,11-12,17-18H,9-10,13-16H2,1-3H3,(H,24,27).
What are the key properties of 4-(3,4-dimethoxyphenyl)sulfonyl-N-(4-phenylbutan-2-yl)piperazine-1-carboxamide?
4-(3,4-dimethoxyphenyl)sulfonyl-N-(4-phenylbutan-2-yl)piperazine-1-carboxamide has a molecular weight of 461.58 g/mol, XLogP of 2.74, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethoxyphenyl)sulfonyl-N-(4-phenylbutan-2-yl)piperazine-1-carboxamide is sourced from PubChem (CID 46486034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).