4-chloro-N-(2-methyl-3-nitrophenyl)-3-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzamide

C20H22ClN3O5S — CID 26796754

IUPAC4-chloro-N-(2-methyl-3-nitrophenyl)-3-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzamide
SMILESCc1c(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCC[C@H](C)C3)c2)cccc1[N+](=O)[O-]
InChIInChI=1S/C20H22ClN3O5S/c1-13-5-4-10-23(12-13)30(28,29)19-11-15(8-9-16(19)21)20(25)22-17-6-3-7-18(14(17)2)24(26)27/h3,6-9,11,13H,4-5,10,12H2,1-2H3,(H,22,25)/t13-/m0/s1
InChIKeyZDLWEJNHBYUMMN-ZDUSSCGKSA-N
MW451.93 g/mol
LogP4.23
Rot. Bonds5

About 4-chloro-N-(2-methyl-3-nitrophenyl)-3-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzamide

4-chloro-N-(2-methyl-3-nitrophenyl)-3-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzamide (PubChem CID 26796754) has the molecular formula C20H22ClN3O5S and a molecular weight of 451.93 g/mol. Its IUPAC name is 4-chloro-N-(2-methyl-3-nitrophenyl)-3-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzamide.

Molecular Properties

Compound Name4-chloro-N-(2-methyl-3-nitrophenyl)-3-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzamide
PubChem CID26796754
Molecular FormulaC20H22ClN3O5S
Molecular Weight451.93 g/mol
Exact Mass451.10
IUPAC Name4-chloro-N-(2-methyl-3-nitrophenyl)-3-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzamide
SMILESCc1c(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCC[C@H](C)C3)c2)cccc1[N+](=O)[O-]
InChIInChI=1S/C20H22ClN3O5S/c1-13-5-4-10-23(12-13)30(28,29)19-11-15(8-9-16(19)21)20(25)22-17-6-3-7-18(14(17)2)24(26)27/h3,6-9,11,13H,4-5,10,12H2,1-2H3,(H,22,25)/t13-/m0/s1
InChIKeyZDLWEJNHBYUMMN-ZDUSSCGKSA-N
XLogP4.23
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.93
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(2,3-dimethylphenyl)-3-(3-methylpiperidin-1-yl)sulfonylbenzamide
CID 42992443
4-chloro-N-(2,4-difluorophenyl)-3-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzamide
CID 26359533
4-chloro-N-(2,3-dimethylphenyl)-3-piperidin-1-ylsulfonylbenzamide
CID 2599735
4-chloro-3-[(3R)-3-methylpiperidin-1-yl]sulfonyl-N-[2-(prop-2-ynylcarbamoyl)phenyl]benzamide
CID 51960183
N-(4-bromo-2-fluorophenyl)-4-chloro-3-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzamide
CID 41080630
4-chloro-3-(3-methylpiperidin-1-yl)sulfonyl-N-(5-methyl-1H-pyrazol-3-yl)benzamide
CID 60518959
4-chloro-N-(2-methylbutan-2-yl)-3-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzamide
CID 40820715
4-chloro-N-[3-(1,3-dithiolan-2-yl)phenyl]-3-(3-methylpiperidin-1-yl)sulfonylbenzamide
CID 55387937
4-fluoro-N-(2-methylphenyl)-3-(3-methylpiperidin-1-yl)sulfonylbenzamide
CID 3275798
4-chloro-N-(cyclopentylmethyl)-3-(3-methylpiperidin-1-yl)sulfonylbenzamide
CID 55612530
2-methyl-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]-3-nitrobenzamide
CID 17311394
4-chloro-N-[4-(2-methyl-1,3-oxazol-5-yl)phenyl]-3-(3-methylpiperidin-1-yl)sulfonylbenzamide
CID 42945084

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(2-methyl-3-nitrophenyl)-3-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzamide?
The IUPAC name of 4-chloro-N-(2-methyl-3-nitrophenyl)-3-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzamide (CID 26796754) is 4-chloro-N-(2-methyl-3-nitrophenyl)-3-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzamide.
What is the SMILES notation for 4-chloro-N-(2-methyl-3-nitrophenyl)-3-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzamide?
The canonical SMILES for 4-chloro-N-(2-methyl-3-nitrophenyl)-3-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzamide is Cc1c(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCC[C@H](C)C3)c2)cccc1[N+](=O)[O-].
What is the InChIKey of 4-chloro-N-(2-methyl-3-nitrophenyl)-3-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzamide?
The InChIKey is ZDLWEJNHBYUMMN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H22ClN3O5S/c1-13-5-4-10-23(12-13)30(28,29)19-11-15(8-9-16(19)21)20(25)22-17-6-3-7-18(14(17)2)24(26)27/h3,6-9,11,13H,4-5,10,12H2,1-2H3,(H,22,25)/t13-/m0/s1.
What are the key properties of 4-chloro-N-(2-methyl-3-nitrophenyl)-3-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzamide?
4-chloro-N-(2-methyl-3-nitrophenyl)-3-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzamide has a molecular weight of 451.93 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(2-methyl-3-nitrophenyl)-3-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzamide is sourced from PubChem (CID 26796754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).