1-(3-chloro-4-methyl-5-nitrophenyl)sulfonyl-N-methylpyrrolidin-3-amine;hydrochloride

C12H17Cl2N3O4S — CID 119962942

IUPAC1-(3-chloro-4-methyl-5-nitrophenyl)sulfonyl-N-methylpyrrolidin-3-amine;hydrochloride
SMILESCNC1CCN(S(=O)(=O)c2cc(Cl)c(C)c([N+](=O)[O-])c2)C1.Cl
InChIInChI=1S/C12H16ClN3O4S.ClH/c1-8-11(13)5-10(6-12(8)16(17)18)21(19,20)15-4-3-9(7-15)14-2;/h5-6,9,14H,3-4,7H2,1-2H3;1H
InChIKeyXRZQECQNIGCIGW-UHFFFAOYSA-N
MW370.26 g/mol
LogP1.96
Rot. Bonds4

About 1-(3-chloro-4-methyl-5-nitrophenyl)sulfonyl-N-methylpyrrolidin-3-amine;hydrochloride

1-(3-chloro-4-methyl-5-nitrophenyl)sulfonyl-N-methylpyrrolidin-3-amine;hydrochloride (PubChem CID 119962942) has the molecular formula C12H17Cl2N3O4S and a molecular weight of 370.26 g/mol. Its IUPAC name is 1-(3-chloro-4-methyl-5-nitrophenyl)sulfonyl-N-methylpyrrolidin-3-amine;hydrochloride.

Molecular Properties

Compound Name1-(3-chloro-4-methyl-5-nitrophenyl)sulfonyl-N-methylpyrrolidin-3-amine;hydrochloride
PubChem CID119962942
Molecular FormulaC12H17Cl2N3O4S
Molecular Weight370.26 g/mol
Exact Mass369.03
IUPAC Name1-(3-chloro-4-methyl-5-nitrophenyl)sulfonyl-N-methylpyrrolidin-3-amine;hydrochloride
SMILESCNC1CCN(S(=O)(=O)c2cc(Cl)c(C)c([N+](=O)[O-])c2)C1.Cl
InChIInChI=1S/C12H16ClN3O4S.ClH/c1-8-11(13)5-10(6-12(8)16(17)18)21(19,20)15-4-3-9(7-15)14-2;/h5-6,9,14H,3-4,7H2,1-2H3;1H
InChIKeyXRZQECQNIGCIGW-UHFFFAOYSA-N
XLogP1.96
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 ≤ 51.96
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-[1-(3-chloro-4-methyl-5-nitrophenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine
CID 119977464
(4aS,8aS)-2-(3-chloro-4-methyl-5-nitrophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
CID 11933547
1-[1-(3-chloro-4-methyl-5-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanamine
CID 120582971
1-(3-chloro-4-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxylic acid
CID 45290860
2-[1-(3-chloro-4-methyl-5-nitrophenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride
CID 120727360
1-(4-methoxy-3-nitrophenyl)sulfonyl-N-methylpyrrolidin-3-amine
CID 115300359
1-(4-chloro-2-nitrophenyl)sulfonyl-N-methylpyrrolidin-3-amine;hydrochloride
CID 119963067
ethyl 2-methyl-5-[4-(methylamino)piperidin-1-yl]sulfonyl-3-nitrobenzoate;hydrochloride
CID 119979896
4-[4-(3-chloro-4-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]sulfonylmorpholine
CID 55572820
1-(3-chloro-4-methyl-5-nitrophenyl)sulfonyl-2,3-dimethylpiperazine
CID 120726084
4-(3-chloro-4-methyl-5-nitrophenyl)sulfonyl-2,2,6-trimethylmorpholine
CID 48629705
1-(3,4-dichlorophenyl)sulfonyl-N-methylpiperidin-4-amine;hydrochloride
CID 119980298

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methyl-5-nitrophenyl)sulfonyl-N-methylpyrrolidin-3-amine;hydrochloride?
The IUPAC name of 1-(3-chloro-4-methyl-5-nitrophenyl)sulfonyl-N-methylpyrrolidin-3-amine;hydrochloride (CID 119962942) is 1-(3-chloro-4-methyl-5-nitrophenyl)sulfonyl-N-methylpyrrolidin-3-amine;hydrochloride.
What is the SMILES notation for 1-(3-chloro-4-methyl-5-nitrophenyl)sulfonyl-N-methylpyrrolidin-3-amine;hydrochloride?
The canonical SMILES for 1-(3-chloro-4-methyl-5-nitrophenyl)sulfonyl-N-methylpyrrolidin-3-amine;hydrochloride is CNC1CCN(S(=O)(=O)c2cc(Cl)c(C)c([N+](=O)[O-])c2)C1.Cl.
What is the InChIKey of 1-(3-chloro-4-methyl-5-nitrophenyl)sulfonyl-N-methylpyrrolidin-3-amine;hydrochloride?
The InChIKey is XRZQECQNIGCIGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O4S.ClH/c1-8-11(13)5-10(6-12(8)16(17)18)21(19,20)15-4-3-9(7-15)14-2;/h5-6,9,14H,3-4,7H2,1-2H3;1H.
What are the key properties of 1-(3-chloro-4-methyl-5-nitrophenyl)sulfonyl-N-methylpyrrolidin-3-amine;hydrochloride?
1-(3-chloro-4-methyl-5-nitrophenyl)sulfonyl-N-methylpyrrolidin-3-amine;hydrochloride has a molecular weight of 370.26 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methyl-5-nitrophenyl)sulfonyl-N-methylpyrrolidin-3-amine;hydrochloride is sourced from PubChem (CID 119962942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).