1-(2-chloro-5-nitrophenyl)sulfonyl-N-methylpiperidin-3-amine

C12H16ClN3O4S — CID 62536392

IUPAC1-(2-chloro-5-nitrophenyl)sulfonyl-N-methylpiperidin-3-amine
SMILESCNC1CCCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)C1
InChIInChI=1S/C12H16ClN3O4S/c1-14-9-3-2-6-15(8-9)21(19,20)12-7-10(16(17)18)4-5-11(12)13/h4-5,7,9,14H,2-3,6,8H2,1H3
InChIKeyHWFPHALJWMWZGZ-UHFFFAOYSA-N
MW333.80 g/mol
LogP1.62
Rot. Bonds4

About 1-(2-chloro-5-nitrophenyl)sulfonyl-N-methylpiperidin-3-amine

1-(2-chloro-5-nitrophenyl)sulfonyl-N-methylpiperidin-3-amine (PubChem CID 62536392) has the molecular formula C12H16ClN3O4S and a molecular weight of 333.80 g/mol. Its IUPAC name is 1-(2-chloro-5-nitrophenyl)sulfonyl-N-methylpiperidin-3-amine.

Molecular Properties

Compound Name1-(2-chloro-5-nitrophenyl)sulfonyl-N-methylpiperidin-3-amine
PubChem CID62536392
Molecular FormulaC12H16ClN3O4S
Molecular Weight333.80 g/mol
Exact Mass333.06
IUPAC Name1-(2-chloro-5-nitrophenyl)sulfonyl-N-methylpiperidin-3-amine
SMILESCNC1CCCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)C1
InChIInChI=1S/C12H16ClN3O4S/c1-14-9-3-2-6-15(8-9)21(19,20)12-7-10(16(17)18)4-5-11(12)13/h4-5,7,9,14H,2-3,6,8H2,1H3
InChIKeyHWFPHALJWMWZGZ-UHFFFAOYSA-N
XLogP1.62
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.80
LogP ≤ 51.62
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

1-(2-chloro-4-nitrophenyl)sulfonyl-N-methylpiperidin-3-amine;hydrochloride
CID 120714937
N-methyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-3-amine;hydrochloride
CID 120714788
(3R)-1-(2-chloro-5-nitrophenyl)sulfonylpiperidin-3-amine
CID 28522353
1-(2-bromo-4-nitrophenyl)sulfonyl-N-methylpiperidin-3-amine;hydrochloride
CID 120714497
1-(2,5-dichlorophenyl)sulfonyl-N-methylpiperidin-3-amine
CID 62536952
1-(4-chloro-2-nitrophenyl)sulfonyl-N-methylpiperidin-3-amine;hydrochloride
CID 120715088
1-(2-chloro-5-nitrophenyl)sulfonyl-3-methoxypyrrolidine
CID 103532779
1-(2-chloro-5-nitrophenyl)sulfonylpiperidin-4-amine
CID 29034322
4-(2-chloro-5-nitrophenyl)sulfonyl-2-methylmorpholine
CID 43394184
1-(2-chloro-5-nitrophenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 63031991
1-(2-chloro-5-nitrophenyl)sulfonyl-3,5-dimethylpiperidine
CID 43389412
1-(2-chloro-5-nitrophenyl)sulfonyl-N-cyclopentylpiperidine-4-carboxamide
CID 4798614

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-5-nitrophenyl)sulfonyl-N-methylpiperidin-3-amine?
The IUPAC name of 1-(2-chloro-5-nitrophenyl)sulfonyl-N-methylpiperidin-3-amine (CID 62536392) is 1-(2-chloro-5-nitrophenyl)sulfonyl-N-methylpiperidin-3-amine.
What is the SMILES notation for 1-(2-chloro-5-nitrophenyl)sulfonyl-N-methylpiperidin-3-amine?
The canonical SMILES for 1-(2-chloro-5-nitrophenyl)sulfonyl-N-methylpiperidin-3-amine is CNC1CCCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)C1.
What is the InChIKey of 1-(2-chloro-5-nitrophenyl)sulfonyl-N-methylpiperidin-3-amine?
The InChIKey is HWFPHALJWMWZGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O4S/c1-14-9-3-2-6-15(8-9)21(19,20)12-7-10(16(17)18)4-5-11(12)13/h4-5,7,9,14H,2-3,6,8H2,1H3.
What are the key properties of 1-(2-chloro-5-nitrophenyl)sulfonyl-N-methylpiperidin-3-amine?
1-(2-chloro-5-nitrophenyl)sulfonyl-N-methylpiperidin-3-amine has a molecular weight of 333.80 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-5-nitrophenyl)sulfonyl-N-methylpiperidin-3-amine is sourced from PubChem (CID 62536392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).