1-[1-(5-chloro-2-nitrophenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine

C13H18ClN3O4S — CID 119961448

IUPAC1-[1-(5-chloro-2-nitrophenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine
SMILESCNCC1CCCN(S(=O)(=O)c2cc(Cl)ccc2[N+](=O)[O-])C1
InChIInChI=1S/C13H18ClN3O4S/c1-15-8-10-3-2-6-16(9-10)22(20,21)13-7-11(14)4-5-12(13)17(18)19/h4-5,7,10,15H,2-3,6,8-9H2,1H3
InChIKeyAZTZWHKTNFPWDD-UHFFFAOYSA-N
MW347.82 g/mol
LogP1.87
Rot. Bonds5

About 1-[1-(5-chloro-2-nitrophenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine

1-[1-(5-chloro-2-nitrophenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine (PubChem CID 119961448) has the molecular formula C13H18ClN3O4S and a molecular weight of 347.82 g/mol. Its IUPAC name is 1-[1-(5-chloro-2-nitrophenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[1-(5-chloro-2-nitrophenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine
PubChem CID119961448
Molecular FormulaC13H18ClN3O4S
Molecular Weight347.82 g/mol
Exact Mass347.07
IUPAC Name1-[1-(5-chloro-2-nitrophenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine
SMILESCNCC1CCCN(S(=O)(=O)c2cc(Cl)ccc2[N+](=O)[O-])C1
InChIInChI=1S/C13H18ClN3O4S/c1-15-8-10-3-2-6-16(9-10)22(20,21)13-7-11(14)4-5-12(13)17(18)19/h4-5,7,10,15H,2-3,6,8-9H2,1H3
InChIKeyAZTZWHKTNFPWDD-UHFFFAOYSA-N
XLogP1.87
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.82
LogP ≤ 51.87
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-[1-(5-chloro-2-nitrophenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine 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-[1-(4-chloro-2-methylphenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine
CID 61206042
1-[1-(2,4-dimethyl-5-nitrophenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine
CID 120706487
1-[1-(4-chloro-2-fluorophenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine;hydrochloride
CID 119961191
5-chloro-N-[(1-methylpiperidin-3-yl)methyl]-2-nitroaniline
CID 62656010
1-[1-(5-chloro-2-nitrophenyl)sulfonylpiperidin-3-yl]ethanamine
CID 119984689
1-[1-(4-fluoro-3-nitrophenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine
CID 63263959
1-[1-(4-chloro-2-methylphenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine
CID 63263879
1-(4-chloro-2-nitrophenyl)sulfonyl-N-methylpiperidin-3-amine;hydrochloride
CID 120715088
(5-chloro-2-nitrophenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 61204730
1-[1-(3,4-difluorophenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine
CID 61204741
1-[1-(3-fluoro-4-methoxy-5-nitrophenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine;hydrochloride
CID 120706561
1-[1-(4-chlorophenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine
CID 55168097

Frequently Asked Questions

What is the IUPAC name of 1-[1-(5-chloro-2-nitrophenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine?
The IUPAC name of 1-[1-(5-chloro-2-nitrophenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine (CID 119961448) is 1-[1-(5-chloro-2-nitrophenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[1-(5-chloro-2-nitrophenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine?
The canonical SMILES for 1-[1-(5-chloro-2-nitrophenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine is CNCC1CCCN(S(=O)(=O)c2cc(Cl)ccc2[N+](=O)[O-])C1.
What is the InChIKey of 1-[1-(5-chloro-2-nitrophenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine?
The InChIKey is AZTZWHKTNFPWDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O4S/c1-15-8-10-3-2-6-16(9-10)22(20,21)13-7-11(14)4-5-12(13)17(18)19/h4-5,7,10,15H,2-3,6,8-9H2,1H3.
What are the key properties of 1-[1-(5-chloro-2-nitrophenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine?
1-[1-(5-chloro-2-nitrophenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine has a molecular weight of 347.82 g/mol, XLogP of 1.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(5-chloro-2-nitrophenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine is sourced from PubChem (CID 119961448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).