5-chloro-2-methoxy-N-(2-methylpropyl)-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide

C18H28ClN3O4S — CID 50776001

IUPAC5-chloro-2-methoxy-N-(2-methylpropyl)-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
SMILESCOc1ccc(Cl)cc1S(=O)(=O)N(CCC(=O)N1CCNCC1)CC(C)C
InChIInChI=1S/C18H28ClN3O4S/c1-14(2)13-22(9-6-18(23)21-10-7-20-8-11-21)27(24,25)17-12-15(19)4-5-16(17)26-3/h4-5,12,14,20H,6-11,13H2,1-3H3
InChIKeyBLDBOUNQWUICLQ-UHFFFAOYSA-N
MW417.96 g/mol
LogP1.82
Rot. Bonds8

About 5-chloro-2-methoxy-N-(2-methylpropyl)-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide

5-chloro-2-methoxy-N-(2-methylpropyl)-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide (PubChem CID 50776001) has the molecular formula C18H28ClN3O4S and a molecular weight of 417.96 g/mol. Its IUPAC name is 5-chloro-2-methoxy-N-(2-methylpropyl)-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide.

Molecular Properties

Compound Name5-chloro-2-methoxy-N-(2-methylpropyl)-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
PubChem CID50776001
Molecular FormulaC18H28ClN3O4S
Molecular Weight417.96 g/mol
Exact Mass417.15
IUPAC Name5-chloro-2-methoxy-N-(2-methylpropyl)-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
SMILESCOc1ccc(Cl)cc1S(=O)(=O)N(CCC(=O)N1CCNCC1)CC(C)C
InChIInChI=1S/C18H28ClN3O4S/c1-14(2)13-22(9-6-18(23)21-10-7-20-8-11-21)27(24,25)17-12-15(19)4-5-16(17)26-3/h4-5,12,14,20H,6-11,13H2,1-3H3
InChIKeyBLDBOUNQWUICLQ-UHFFFAOYSA-N
XLogP1.82
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.96
LogP ≤ 51.82
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
5-chloro-2-methoxy-N-[(4-methylphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
CID 46319242
5-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-methoxy-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
CID 50776022
5-chloro-2-methoxy-N-[(3-methoxyphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146056534
5-chloro-2-methoxy-N-[(3-methoxyphenyl)methyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
CID 20934374
5-chloro-N-(2-methylpropyl)-N-(3-oxo-3-piperazin-1-ylpropyl)thiophene-2-sulfonamide
CID 50775946
5-chloro-N-cyclohexyl-2-methoxy-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
CID 50788468
3-chloro-4-methoxy-N-(3-oxo-3-piperazin-1-ylpropyl)-N-[(2S)-2-phenylpropyl]benzenesulfonamide
CID 92501795
2,5-dimethoxy-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(2-phenylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146056560
3,4-dimethoxy-N-(2-methylpropyl)-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
CID 50788439
4-bromo-N-(2-methylpropyl)-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
CID 46319298
2,5-dimethyl-N-(2-methylpropyl)-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146056667

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methoxy-N-(2-methylpropyl)-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide?
The IUPAC name of 5-chloro-2-methoxy-N-(2-methylpropyl)-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide (CID 50776001) is 5-chloro-2-methoxy-N-(2-methylpropyl)-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide.
What is the SMILES notation for 5-chloro-2-methoxy-N-(2-methylpropyl)-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide?
The canonical SMILES for 5-chloro-2-methoxy-N-(2-methylpropyl)-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide is COc1ccc(Cl)cc1S(=O)(=O)N(CCC(=O)N1CCNCC1)CC(C)C.
What is the InChIKey of 5-chloro-2-methoxy-N-(2-methylpropyl)-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide?
The InChIKey is BLDBOUNQWUICLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28ClN3O4S/c1-14(2)13-22(9-6-18(23)21-10-7-20-8-11-21)27(24,25)17-12-15(19)4-5-16(17)26-3/h4-5,12,14,20H,6-11,13H2,1-3H3.
What are the key properties of 5-chloro-2-methoxy-N-(2-methylpropyl)-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide?
5-chloro-2-methoxy-N-(2-methylpropyl)-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide has a molecular weight of 417.96 g/mol, XLogP of 1.82, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-methoxy-N-(2-methylpropyl)-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide is sourced from PubChem (CID 50776001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).