1-(3-chloro-4-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxylic acid

C13H15ClN2O6S — CID 45290860

IUPAC1-(3-chloro-4-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxylic acid
SMILESCc1c(Cl)cc(S(=O)(=O)N2CCC(C(=O)O)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H15ClN2O6S/c1-8-11(14)6-10(7-12(8)16(19)20)23(21,22)15-4-2-9(3-5-15)13(17)18/h6-7,9H,2-5H2,1H3,(H,17,18)
InChIKeyYXQFWOQUBJCNRG-UHFFFAOYSA-N
MW362.79 g/mol
LogP2.04
Rot. Bonds4

About 1-(3-chloro-4-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxylic acid

1-(3-chloro-4-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxylic acid (PubChem CID 45290860) has the molecular formula C13H15ClN2O6S and a molecular weight of 362.79 g/mol. Its IUPAC name is 1-(3-chloro-4-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(3-chloro-4-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxylic acid
PubChem CID45290860
Molecular FormulaC13H15ClN2O6S
Molecular Weight362.79 g/mol
Exact Mass362.03
IUPAC Name1-(3-chloro-4-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxylic acid
SMILESCc1c(Cl)cc(S(=O)(=O)N2CCC(C(=O)O)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H15ClN2O6S/c1-8-11(14)6-10(7-12(8)16(19)20)23(21,22)15-4-2-9(3-5-15)13(17)18/h6-7,9H,2-5H2,1H3,(H,17,18)
InChIKeyYXQFWOQUBJCNRG-UHFFFAOYSA-N
XLogP2.04
TPSA117.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.79
LogP ≤ 52.04
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

(4aS,8aS)-2-(3-chloro-4-methyl-5-nitrophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
CID 11933547
1-(3-chloro-4-methyl-5-nitrophenyl)sulfonyl-N-methylpyrrolidin-3-amine;hydrochloride
CID 119962942
1-[1-(3-chloro-4-methyl-5-nitrophenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine
CID 119977464
1-[1-(3-chloro-4-methyl-5-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanamine
CID 120582971
4-[4-(3-chloro-4-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]sulfonylmorpholine
CID 55572820
1-[4-(2,6-dimethylmorpholin-4-yl)-3-nitrophenyl]sulfonylpiperidine-4-carboxylic acid
CID 3833877
2-[1-(3-chloro-4-methyl-5-nitrophenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride
CID 120727360
1-(3-chloro-4-methyl-5-nitrophenyl)sulfonyl-2,3-dimethylpiperazine
CID 120726084
4-(3-chloro-4-methyl-5-nitrophenyl)sulfonyl-2,2,6-trimethylmorpholine
CID 48629705
1-(3-chloro-4-methyl-5-nitrophenyl)sulfonyl-4-(pyridin-4-ylmethyl)piperazine
CID 28533169
1-(4-methyl-3-nitrophenyl)sulfonylpiperidine-3-carboxylic acid
CID 45475685
9-(3-chloro-4-methyl-5-nitrophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 120719800

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxylic acid?
The IUPAC name of 1-(3-chloro-4-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxylic acid (CID 45290860) is 1-(3-chloro-4-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-(3-chloro-4-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-(3-chloro-4-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxylic acid is Cc1c(Cl)cc(S(=O)(=O)N2CCC(C(=O)O)CC2)cc1[N+](=O)[O-].
What is the InChIKey of 1-(3-chloro-4-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxylic acid?
The InChIKey is YXQFWOQUBJCNRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O6S/c1-8-11(14)6-10(7-12(8)16(19)20)23(21,22)15-4-2-9(3-5-15)13(17)18/h6-7,9H,2-5H2,1H3,(H,17,18).
What are the key properties of 1-(3-chloro-4-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxylic acid?
1-(3-chloro-4-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxylic acid has a molecular weight of 362.79 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxylic acid is sourced from PubChem (CID 45290860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).