1-(4-chloro-2-nitrophenyl)sulfonyl-N-methylpiperidin-4-amine;hydrochloride

C12H17Cl2N3O4S — CID 119980088

IUPAC1-(4-chloro-2-nitrophenyl)sulfonyl-N-methylpiperidin-4-amine;hydrochloride
SMILESCNC1CCN(S(=O)(=O)c2ccc(Cl)cc2[N+](=O)[O-])CC1.Cl
InChIInChI=1S/C12H16ClN3O4S.ClH/c1-14-10-4-6-15(7-5-10)21(19,20)12-3-2-9(13)8-11(12)16(17)18;/h2-3,8,10,14H,4-7H2,1H3;1H
InChIKeyOPMRZGYCBRMBQN-UHFFFAOYSA-N
MW370.26 g/mol
LogP2.04
Rot. Bonds4

About 1-(4-chloro-2-nitrophenyl)sulfonyl-N-methylpiperidin-4-amine;hydrochloride

1-(4-chloro-2-nitrophenyl)sulfonyl-N-methylpiperidin-4-amine;hydrochloride (PubChem CID 119980088) has the molecular formula C12H17Cl2N3O4S and a molecular weight of 370.26 g/mol. Its IUPAC name is 1-(4-chloro-2-nitrophenyl)sulfonyl-N-methylpiperidin-4-amine;hydrochloride.

Molecular Properties

Compound Name1-(4-chloro-2-nitrophenyl)sulfonyl-N-methylpiperidin-4-amine;hydrochloride
PubChem CID119980088
Molecular FormulaC12H17Cl2N3O4S
Molecular Weight370.26 g/mol
Exact Mass369.03
IUPAC Name1-(4-chloro-2-nitrophenyl)sulfonyl-N-methylpiperidin-4-amine;hydrochloride
SMILESCNC1CCN(S(=O)(=O)c2ccc(Cl)cc2[N+](=O)[O-])CC1.Cl
InChIInChI=1S/C12H16ClN3O4S.ClH/c1-14-10-4-6-15(7-5-10)21(19,20)12-3-2-9(13)8-11(12)16(17)18;/h2-3,8,10,14H,4-7H2,1H3;1H
InChIKeyOPMRZGYCBRMBQN-UHFFFAOYSA-N
XLogP2.04
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.26
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

1-(4-chloro-2-nitrophenyl)sulfonyl-N-methylpyrrolidin-3-amine;hydrochloride
CID 119963067
1-(4-chloro-2-nitrophenyl)sulfonyl-4-methylpiperidine
CID 47157198
1-(4-chloro-2-nitrophenyl)sulfonyl-N-methylpiperidin-3-amine;hydrochloride
CID 120715088
1-(4-bromo-2-nitrophenyl)sulfonyl-N-methylpiperidin-4-amine;hydrochloride
CID 119980200
1-(4-chloro-2-nitrophenyl)sulfonylpiperidine
CID 47157093
1-(4-chloro-2-nitrophenyl)sulfonyl-3-methylpiperidin-4-amine;hydrochloride
CID 119984069
1-(2,5-dichlorophenyl)sulfonyl-N-methylpiperidin-4-amine
CID 119979920
1-[1-(4-chloro-2-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanamine;hydrochloride
CID 120583106
2-[1-(4-chloro-2-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanol
CID 115744905
(3R)-1-(4-chloro-2-nitrophenyl)sulfonyl-N,N-dimethylpiperidin-3-amine
CID 95305756
1-(4-chlorophenyl)sulfonyl-N-methylpiperidin-4-amine
CID 119979815
1-[(4-chloro-2-nitrophenyl)methyl]-N-methylpiperidin-4-amine;hydrochloride
CID 119923396

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-nitrophenyl)sulfonyl-N-methylpiperidin-4-amine;hydrochloride?
The IUPAC name of 1-(4-chloro-2-nitrophenyl)sulfonyl-N-methylpiperidin-4-amine;hydrochloride (CID 119980088) is 1-(4-chloro-2-nitrophenyl)sulfonyl-N-methylpiperidin-4-amine;hydrochloride.
What is the SMILES notation for 1-(4-chloro-2-nitrophenyl)sulfonyl-N-methylpiperidin-4-amine;hydrochloride?
The canonical SMILES for 1-(4-chloro-2-nitrophenyl)sulfonyl-N-methylpiperidin-4-amine;hydrochloride is CNC1CCN(S(=O)(=O)c2ccc(Cl)cc2[N+](=O)[O-])CC1.Cl.
What is the InChIKey of 1-(4-chloro-2-nitrophenyl)sulfonyl-N-methylpiperidin-4-amine;hydrochloride?
The InChIKey is OPMRZGYCBRMBQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O4S.ClH/c1-14-10-4-6-15(7-5-10)21(19,20)12-3-2-9(13)8-11(12)16(17)18;/h2-3,8,10,14H,4-7H2,1H3;1H.
What are the key properties of 1-(4-chloro-2-nitrophenyl)sulfonyl-N-methylpiperidin-4-amine;hydrochloride?
1-(4-chloro-2-nitrophenyl)sulfonyl-N-methylpiperidin-4-amine;hydrochloride has a molecular weight of 370.26 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-(4-chloro-2-nitrophenyl)sulfonyl-N-methylpiperidin-4-amine;hydrochloride is sourced from PubChem (CID 119980088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).