3-chloro-4-methoxy-N-(3-oxo-3-piperazin-1-ylpropyl)-N-[(2S)-2-phenylpropyl]benzenesulfonamide

C23H30ClN3O4S — CID 92501795

IUPAC3-chloro-4-methoxy-N-(3-oxo-3-piperazin-1-ylpropyl)-N-[(2S)-2-phenylpropyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(CCC(=O)N2CCNCC2)C[C@@H](C)c2ccccc2)cc1Cl
InChIInChI=1S/C23H30ClN3O4S/c1-18(19-6-4-3-5-7-19)17-27(13-10-23(28)26-14-11-25-12-15-26)32(29,30)20-8-9-22(31-2)21(24)16-20/h3-9,16,18,25H,10-15,17H2,1-2H3/t18-/m1/s1
InChIKeyMQTBJGQOFZNTGT-GOSISDBHSA-N
MW480.03 g/mol
LogP2.96
Rot. Bonds9

About 3-chloro-4-methoxy-N-(3-oxo-3-piperazin-1-ylpropyl)-N-[(2S)-2-phenylpropyl]benzenesulfonamide

3-chloro-4-methoxy-N-(3-oxo-3-piperazin-1-ylpropyl)-N-[(2S)-2-phenylpropyl]benzenesulfonamide (PubChem CID 92501795) has the molecular formula C23H30ClN3O4S and a molecular weight of 480.03 g/mol. Its IUPAC name is 3-chloro-4-methoxy-N-(3-oxo-3-piperazin-1-ylpropyl)-N-[(2S)-2-phenylpropyl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-methoxy-N-(3-oxo-3-piperazin-1-ylpropyl)-N-[(2S)-2-phenylpropyl]benzenesulfonamide
PubChem CID92501795
Molecular FormulaC23H30ClN3O4S
Molecular Weight480.03 g/mol
Exact Mass479.16
IUPAC Name3-chloro-4-methoxy-N-(3-oxo-3-piperazin-1-ylpropyl)-N-[(2S)-2-phenylpropyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(CCC(=O)N2CCNCC2)C[C@@H](C)c2ccccc2)cc1Cl
InChIInChI=1S/C23H30ClN3O4S/c1-18(19-6-4-3-5-7-19)17-27(13-10-23(28)26-14-11-25-12-15-26)32(29,30)20-8-9-22(31-2)21(24)16-20/h3-9,16,18,25H,10-15,17H2,1-2H3/t18-/m1/s1
InChIKeyMQTBJGQOFZNTGT-GOSISDBHSA-N
XLogP2.96
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.03
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-chloro-2-methoxy-N-(3-oxo-3-piperazin-1-ylpropyl)-N-[(2R)-2-phenylpropyl]benzenesulfonamide
CID 94073907
3-methyl-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(2-phenylpropyl)benzenesulfonamide
CID 50775862
2,5-dimethoxy-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(2-phenylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146056560
3,4-dimethyl-N-(2-oxo-2-piperazin-1-ylethyl)-N-[(2S)-2-phenylpropyl]benzenesulfonamide
CID 94078447
2,2,2-trifluoroacetic acid;2,4,5-trimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(2-phenylpropyl)benzenesulfonamide
CID 146056567
3,4-dimethoxy-N-(3-methylbutyl)-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146056451
5-chloro-2-methoxy-N-(2-methylpropyl)-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
CID 50776001
3,4-dimethoxy-N-(2-methylpropyl)-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
CID 50788439
2,4,5-trimethyl-N-(2-oxo-2-piperazin-1-ylethyl)-N-[(2S)-2-phenylpropyl]benzenesulfonamide
CID 92501993
2,5-dimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(2-phenylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146056559
4-methoxy-N-[(2-methoxyphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
CID 46319215
3,4-dimethyl-N-(2-phenylpropyl)-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide
CID 20971388

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-methoxy-N-(3-oxo-3-piperazin-1-ylpropyl)-N-[(2S)-2-phenylpropyl]benzenesulfonamide?
The IUPAC name of 3-chloro-4-methoxy-N-(3-oxo-3-piperazin-1-ylpropyl)-N-[(2S)-2-phenylpropyl]benzenesulfonamide (CID 92501795) is 3-chloro-4-methoxy-N-(3-oxo-3-piperazin-1-ylpropyl)-N-[(2S)-2-phenylpropyl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-4-methoxy-N-(3-oxo-3-piperazin-1-ylpropyl)-N-[(2S)-2-phenylpropyl]benzenesulfonamide?
The canonical SMILES for 3-chloro-4-methoxy-N-(3-oxo-3-piperazin-1-ylpropyl)-N-[(2S)-2-phenylpropyl]benzenesulfonamide is COc1ccc(S(=O)(=O)N(CCC(=O)N2CCNCC2)C[C@@H](C)c2ccccc2)cc1Cl.
What is the InChIKey of 3-chloro-4-methoxy-N-(3-oxo-3-piperazin-1-ylpropyl)-N-[(2S)-2-phenylpropyl]benzenesulfonamide?
The InChIKey is MQTBJGQOFZNTGT-GOSISDBHSA-N. The full InChI is InChI=1S/C23H30ClN3O4S/c1-18(19-6-4-3-5-7-19)17-27(13-10-23(28)26-14-11-25-12-15-26)32(29,30)20-8-9-22(31-2)21(24)16-20/h3-9,16,18,25H,10-15,17H2,1-2H3/t18-/m1/s1.
What are the key properties of 3-chloro-4-methoxy-N-(3-oxo-3-piperazin-1-ylpropyl)-N-[(2S)-2-phenylpropyl]benzenesulfonamide?
3-chloro-4-methoxy-N-(3-oxo-3-piperazin-1-ylpropyl)-N-[(2S)-2-phenylpropyl]benzenesulfonamide has a molecular weight of 480.03 g/mol, XLogP of 2.96, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-methoxy-N-(3-oxo-3-piperazin-1-ylpropyl)-N-[(2S)-2-phenylpropyl]benzenesulfonamide is sourced from PubChem (CID 92501795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).