4-chloro-N-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-N-(4-methoxyphenyl)-3-nitrobenzenesulfonamide

C22H26ClN3O6S — CID 51671961

IUPAC4-chloro-N-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-N-(4-methoxyphenyl)-3-nitrobenzenesulfonamide
SMILESCOc1ccc(N(CC(=O)N2C[C@@H](C)C[C@H](C)C2)S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C22H26ClN3O6S/c1-15-10-16(2)13-24(12-15)22(27)14-25(17-4-6-18(32-3)7-5-17)33(30,31)19-8-9-20(23)21(11-19)26(28)29/h4-9,11,15-16H,10,12-14H2,1-3H3/t15-,16-/m0/s1
InChIKeyAUJDYLPFJIZIRD-HOTGVXAUSA-N
MW495.99 g/mol
LogP3.96
Rot. Bonds7

About 4-chloro-N-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-N-(4-methoxyphenyl)-3-nitrobenzenesulfonamide

4-chloro-N-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-N-(4-methoxyphenyl)-3-nitrobenzenesulfonamide (PubChem CID 51671961) has the molecular formula C22H26ClN3O6S and a molecular weight of 495.99 g/mol. Its IUPAC name is 4-chloro-N-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-N-(4-methoxyphenyl)-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-N-(4-methoxyphenyl)-3-nitrobenzenesulfonamide
PubChem CID51671961
Molecular FormulaC22H26ClN3O6S
Molecular Weight495.99 g/mol
Exact Mass495.12
IUPAC Name4-chloro-N-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-N-(4-methoxyphenyl)-3-nitrobenzenesulfonamide
SMILESCOc1ccc(N(CC(=O)N2C[C@@H](C)C[C@H](C)C2)S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C22H26ClN3O6S/c1-15-10-16(2)13-24(12-15)22(27)14-25(17-4-6-18(32-3)7-5-17)33(30,31)19-8-9-20(23)21(11-19)26(28)29/h4-9,11,15-16H,10,12-14H2,1-3H3/t15-,16-/m0/s1
InChIKeyAUJDYLPFJIZIRD-HOTGVXAUSA-N
XLogP3.96
TPSA110.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.99
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-(4-methoxyphenyl)-N-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]-3-nitrobenzenesulfonamide
CID 25376534
4-chloro-N-(4-chlorophenyl)-3-nitro-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 5049913
N-(4-methoxyphenyl)-4-methyl-3-nitro-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 51344859
N-(4-methoxyphenyl)-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-4-methyl-3-nitrobenzenesulfonamide
CID 51344860
N-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]-N-(4-methoxyphenyl)-3-methylbenzenesulfonamide
CID 42971246
2-(N-(4-chloro-3-nitrophenyl)sulfonylanilino)-N-[(3-methoxyphenyl)methyl]acetamide
CID 24605335
N-(3-chlorophenyl)-4-methoxy-N-(2-oxo-2-piperidin-1-ylethyl)benzenesulfonamide
CID 1318370
4-fluoro-N-(4-methoxyphenyl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 1296664
(4-chloro-3-nitrophenyl)-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone
CID 26203926
N-[2-(azepan-1-yl)-2-oxoethyl]-N-(4-fluorophenyl)-4-methoxybenzenesulfonamide
CID 2230154
2-(4-methoxy-N-(4-nitrophenyl)sulfonylanilino)acetic acid
CID 100525847
N-[2-(azepan-1-yl)-2-oxoethyl]-N-(4-methoxyphenyl)benzenesulfonamide
CID 1148691

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-N-(4-methoxyphenyl)-3-nitrobenzenesulfonamide?
The IUPAC name of 4-chloro-N-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-N-(4-methoxyphenyl)-3-nitrobenzenesulfonamide (CID 51671961) is 4-chloro-N-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-N-(4-methoxyphenyl)-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-N-(4-methoxyphenyl)-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-chloro-N-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-N-(4-methoxyphenyl)-3-nitrobenzenesulfonamide is COc1ccc(N(CC(=O)N2C[C@@H](C)C[C@H](C)C2)S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of 4-chloro-N-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-N-(4-methoxyphenyl)-3-nitrobenzenesulfonamide?
The InChIKey is AUJDYLPFJIZIRD-HOTGVXAUSA-N. The full InChI is InChI=1S/C22H26ClN3O6S/c1-15-10-16(2)13-24(12-15)22(27)14-25(17-4-6-18(32-3)7-5-17)33(30,31)19-8-9-20(23)21(11-19)26(28)29/h4-9,11,15-16H,10,12-14H2,1-3H3/t15-,16-/m0/s1.
What are the key properties of 4-chloro-N-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-N-(4-methoxyphenyl)-3-nitrobenzenesulfonamide?
4-chloro-N-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-N-(4-methoxyphenyl)-3-nitrobenzenesulfonamide has a molecular weight of 495.99 g/mol, XLogP of 3.96, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-N-(4-methoxyphenyl)-3-nitrobenzenesulfonamide is sourced from PubChem (CID 51671961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).