(3R)-1-(4-chloro-2-nitrophenyl)sulfonyl-N,N-dimethylpiperidin-3-amine

C13H18ClN3O4S — CID 95305756

IUPAC(3R)-1-(4-chloro-2-nitrophenyl)sulfonyl-N,N-dimethylpiperidin-3-amine
SMILESCN(C)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2[N+](=O)[O-])C1
InChIInChI=1S/C13H18ClN3O4S/c1-15(2)11-4-3-7-16(9-11)22(20,21)13-6-5-10(14)8-12(13)17(18)19/h5-6,8,11H,3-4,7,9H2,1-2H3/t11-/m1/s1
InChIKeyZKSXLNKRJKJDDN-LLVKDONJSA-N
MW347.82 g/mol
LogP1.96
Rot. Bonds4

About (3R)-1-(4-chloro-2-nitrophenyl)sulfonyl-N,N-dimethylpiperidin-3-amine

(3R)-1-(4-chloro-2-nitrophenyl)sulfonyl-N,N-dimethylpiperidin-3-amine (PubChem CID 95305756) has the molecular formula C13H18ClN3O4S and a molecular weight of 347.82 g/mol. Its IUPAC name is (3R)-1-(4-chloro-2-nitrophenyl)sulfonyl-N,N-dimethylpiperidin-3-amine.

Molecular Properties

Compound Name(3R)-1-(4-chloro-2-nitrophenyl)sulfonyl-N,N-dimethylpiperidin-3-amine
PubChem CID95305756
Molecular FormulaC13H18ClN3O4S
Molecular Weight347.82 g/mol
Exact Mass347.07
IUPAC Name(3R)-1-(4-chloro-2-nitrophenyl)sulfonyl-N,N-dimethylpiperidin-3-amine
SMILESCN(C)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2[N+](=O)[O-])C1
InChIInChI=1S/C13H18ClN3O4S/c1-15(2)11-4-3-7-16(9-11)22(20,21)13-6-5-10(14)8-12(13)17(18)19/h5-6,8,11H,3-4,7,9H2,1-2H3/t11-/m1/s1
InChIKeyZKSXLNKRJKJDDN-LLVKDONJSA-N
XLogP1.96
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.82
LogP ≤ 51.96
H-Bond Donors ≤ 50
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-(4-chloro-2-nitrophenyl)sulfonyl-N-methylpiperidin-3-amine;hydrochloride
CID 120715088
1-(4-chloro-2-nitrophenyl)sulfonylpiperidine
CID 47157093
1-(4-chloro-2-nitrophenyl)sulfonyl-4-methylpiperidine
CID 47157198
1-(4-chloro-2-nitrophenyl)sulfonyl-N-methylpyrrolidin-3-amine;hydrochloride
CID 119963067
2-[1-(4-chloro-2-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanol
CID 115744905
1-(4-chloro-2-nitrophenyl)sulfonyl-3-methylpiperidin-4-amine;hydrochloride
CID 119984069
1-[1-(4-chloro-2-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanamine;hydrochloride
CID 120583106
1-(4-chloro-2-nitrophenyl)sulfonyl-N-methylpiperidin-4-amine;hydrochloride
CID 119980088
1-[1-(5-chloro-2-nitrophenyl)sulfonylpiperidin-3-yl]ethanamine
CID 119984689
1-[1-(5-chloro-2-nitrophenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine
CID 119961448
2-[1-(4-chloro-2-nitrophenyl)sulfonylpiperidin-3-yl]-6-methyl-1H-benzimidazole
CID 75400510
2-chloro-4-[3-(dimethylamino)piperidin-1-yl]sulfonylbenzonitrile
CID 115619694

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(4-chloro-2-nitrophenyl)sulfonyl-N,N-dimethylpiperidin-3-amine?
The IUPAC name of (3R)-1-(4-chloro-2-nitrophenyl)sulfonyl-N,N-dimethylpiperidin-3-amine (CID 95305756) is (3R)-1-(4-chloro-2-nitrophenyl)sulfonyl-N,N-dimethylpiperidin-3-amine.
What is the SMILES notation for (3R)-1-(4-chloro-2-nitrophenyl)sulfonyl-N,N-dimethylpiperidin-3-amine?
The canonical SMILES for (3R)-1-(4-chloro-2-nitrophenyl)sulfonyl-N,N-dimethylpiperidin-3-amine is CN(C)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2[N+](=O)[O-])C1.
What is the InChIKey of (3R)-1-(4-chloro-2-nitrophenyl)sulfonyl-N,N-dimethylpiperidin-3-amine?
The InChIKey is ZKSXLNKRJKJDDN-LLVKDONJSA-N. The full InChI is InChI=1S/C13H18ClN3O4S/c1-15(2)11-4-3-7-16(9-11)22(20,21)13-6-5-10(14)8-12(13)17(18)19/h5-6,8,11H,3-4,7,9H2,1-2H3/t11-/m1/s1.
What are the key properties of (3R)-1-(4-chloro-2-nitrophenyl)sulfonyl-N,N-dimethylpiperidin-3-amine?
(3R)-1-(4-chloro-2-nitrophenyl)sulfonyl-N,N-dimethylpiperidin-3-amine has a molecular weight of 347.82 g/mol, XLogP of 1.96, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(4-chloro-2-nitrophenyl)sulfonyl-N,N-dimethylpiperidin-3-amine is sourced from PubChem (CID 95305756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).