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

C12H16ClN3O4S — CID 107070692

IUPAC1-(2-chloro-5-nitrophenyl)sulfonyl-3-methylpiperidin-2-amine
SMILESCC1CCCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)C1N
InChIInChI=1S/C12H16ClN3O4S/c1-8-3-2-6-15(12(8)14)21(19,20)11-7-9(16(17)18)4-5-10(11)13/h4-5,7-8,12H,2-3,6,14H2,1H3
InChIKeyHFMJWEZWMZCJQL-UHFFFAOYSA-N
MW333.80 g/mol
LogP1.95
Rot. Bonds3

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

1-(2-chloro-5-nitrophenyl)sulfonyl-3-methylpiperidin-2-amine (PubChem CID 107070692) has the molecular formula C12H16ClN3O4S and a molecular weight of 333.80 g/mol. Its IUPAC name is 1-(2-chloro-5-nitrophenyl)sulfonyl-3-methylpiperidin-2-amine.

Molecular Properties

Compound Name1-(2-chloro-5-nitrophenyl)sulfonyl-3-methylpiperidin-2-amine
PubChem CID107070692
Molecular FormulaC12H16ClN3O4S
Molecular Weight333.80 g/mol
Exact Mass333.06
IUPAC Name1-(2-chloro-5-nitrophenyl)sulfonyl-3-methylpiperidin-2-amine
SMILESCC1CCCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)C1N
InChIInChI=1S/C12H16ClN3O4S/c1-8-3-2-6-15(12(8)14)21(19,20)11-7-9(16(17)18)4-5-10(11)13/h4-5,7-8,12H,2-3,6,14H2,1H3
InChIKeyHFMJWEZWMZCJQL-UHFFFAOYSA-N
XLogP1.95
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.80
LogP ≤ 51.95
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'}

Analyze 1-(2-chloro-5-nitrophenyl)sulfonyl-3-methylpiperidin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-chloro-5-nitrophenyl)sulfonylpyrrolidin-2-amine
CID 43101946
(3R)-1-(2-chloro-5-nitrophenyl)sulfonylpiperidin-3-amine
CID 28522353
1-(2-chloro-5-nitrophenyl)sulfonylpiperidin-4-amine
CID 29034322
1-(2-chloro-5-nitrophenyl)sulfonyl-N-methylpiperidin-3-amine
CID 62536392
4-(2-chloro-5-nitrophenyl)sulfonyl-3-methylmorpholine
CID 43429161
1-(2-chloro-5-nitrophenyl)sulfonyl-3,5-dimethylpiperidine
CID 43389412
1-(2-chloro-5-nitrophenyl)sulfonyl-2,6-dimethylpiperazine
CID 63909233
[1-(2-methyl-5-nitrophenyl)sulfonylpyrrolidin-2-yl]methanamine
CID 115312408
4-chloro-3-(2,3-dimethylpiperidin-1-yl)sulfonylbenzenecarbothioamide
CID 80694225
4-(2-chloro-5-nitrophenyl)sulfonyl-2-methylmorpholine
CID 43394184
1-(2-ethyl-5-nitrophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 60595981
1-(2-chloro-5-nitrophenyl)sulfonyl-3-methoxypyrrolidine
CID 103532779

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-5-nitrophenyl)sulfonyl-3-methylpiperidin-2-amine?
The IUPAC name of 1-(2-chloro-5-nitrophenyl)sulfonyl-3-methylpiperidin-2-amine (CID 107070692) is 1-(2-chloro-5-nitrophenyl)sulfonyl-3-methylpiperidin-2-amine.
What is the SMILES notation for 1-(2-chloro-5-nitrophenyl)sulfonyl-3-methylpiperidin-2-amine?
The canonical SMILES for 1-(2-chloro-5-nitrophenyl)sulfonyl-3-methylpiperidin-2-amine is CC1CCCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)C1N.
What is the InChIKey of 1-(2-chloro-5-nitrophenyl)sulfonyl-3-methylpiperidin-2-amine?
The InChIKey is HFMJWEZWMZCJQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O4S/c1-8-3-2-6-15(12(8)14)21(19,20)11-7-9(16(17)18)4-5-10(11)13/h4-5,7-8,12H,2-3,6,14H2,1H3.
What are the key properties of 1-(2-chloro-5-nitrophenyl)sulfonyl-3-methylpiperidin-2-amine?
1-(2-chloro-5-nitrophenyl)sulfonyl-3-methylpiperidin-2-amine has a molecular weight of 333.80 g/mol, XLogP of 1.95, 3 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-3-methylpiperidin-2-amine is sourced from PubChem (CID 107070692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).