1-[1-(3-chloro-4-methyl-5-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanamine

C13H18ClN3O4S — CID 120582971

IUPAC1-[1-(3-chloro-4-methyl-5-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanamine
SMILESCc1c(Cl)cc(S(=O)(=O)N2CCC(C(C)N)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H18ClN3O4S/c1-8-12(14)5-11(6-13(8)17(18)19)22(20,21)16-4-3-10(7-16)9(2)15/h5-6,9-10H,3-4,7,15H2,1-2H3
InChIKeyQXIRSZLDLKTWDK-UHFFFAOYSA-N
MW347.82 g/mol
LogP1.91
Rot. Bonds4

About 1-[1-(3-chloro-4-methyl-5-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanamine

1-[1-(3-chloro-4-methyl-5-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanamine (PubChem CID 120582971) has the molecular formula C13H18ClN3O4S and a molecular weight of 347.82 g/mol. Its IUPAC name is 1-[1-(3-chloro-4-methyl-5-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanamine.

Molecular Properties

Compound Name1-[1-(3-chloro-4-methyl-5-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanamine
PubChem CID120582971
Molecular FormulaC13H18ClN3O4S
Molecular Weight347.82 g/mol
Exact Mass347.07
IUPAC Name1-[1-(3-chloro-4-methyl-5-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanamine
SMILESCc1c(Cl)cc(S(=O)(=O)N2CCC(C(C)N)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H18ClN3O4S/c1-8-12(14)5-11(6-13(8)17(18)19)22(20,21)16-4-3-10(7-16)9(2)15/h5-6,9-10H,3-4,7,15H2,1-2H3
InChIKeyQXIRSZLDLKTWDK-UHFFFAOYSA-N
XLogP1.91
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.82
LogP ≤ 51.91
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-(4-chloro-3-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanamine
CID 103976043
(4aS,8aS)-2-(3-chloro-4-methyl-5-nitrophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
CID 11933547
1-(3-chloro-4-methyl-5-nitrophenyl)sulfonyl-N-methylpyrrolidin-3-amine;hydrochloride
CID 119962942
1-[1-(3-chloro-4-methyl-5-nitrophenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine
CID 119977464
1-(3-chloro-4-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxylic acid
CID 45290860
1-[1-(4-chloro-2-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanamine;hydrochloride
CID 120583106
2-[1-(3-chloro-4-methyl-5-nitrophenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride
CID 120727360
1-[1-(5-chloro-2-nitrophenyl)sulfonylpiperidin-3-yl]ethanamine
CID 119984689
4-[4-(3-chloro-4-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]sulfonylmorpholine
CID 55572820
1-[1-(4,5-dimethyl-2-nitrophenyl)sulfonylpiperidin-3-yl]ethanamine
CID 119984339
1-[1-(2-methyl-5-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanamine
CID 103976011
1-[1-[3-chloro-4-(difluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]ethanamine;hydrochloride
CID 120583103

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-chloro-4-methyl-5-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanamine?
The IUPAC name of 1-[1-(3-chloro-4-methyl-5-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanamine (CID 120582971) is 1-[1-(3-chloro-4-methyl-5-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanamine.
What is the SMILES notation for 1-[1-(3-chloro-4-methyl-5-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanamine?
The canonical SMILES for 1-[1-(3-chloro-4-methyl-5-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanamine is Cc1c(Cl)cc(S(=O)(=O)N2CCC(C(C)N)C2)cc1[N+](=O)[O-].
What is the InChIKey of 1-[1-(3-chloro-4-methyl-5-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanamine?
The InChIKey is QXIRSZLDLKTWDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O4S/c1-8-12(14)5-11(6-13(8)17(18)19)22(20,21)16-4-3-10(7-16)9(2)15/h5-6,9-10H,3-4,7,15H2,1-2H3.
What are the key properties of 1-[1-(3-chloro-4-methyl-5-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanamine?
1-[1-(3-chloro-4-methyl-5-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanamine has a molecular weight of 347.82 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-chloro-4-methyl-5-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanamine is sourced from PubChem (CID 120582971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).