N-(3-aminobutyl)-1-(3-nitrophenyl)sulfonylpyrrolidine-2-carboxamide;hydrochloride

C15H23ClN4O5S — CID 119497101

IUPACN-(3-aminobutyl)-1-(3-nitrophenyl)sulfonylpyrrolidine-2-carboxamide;hydrochloride
SMILESCC(N)CCNC(=O)C1CCCN1S(=O)(=O)c1cccc([N+](=O)[O-])c1.Cl
InChIInChI=1S/C15H22N4O5S.ClH/c1-11(16)7-8-17-15(20)14-6-3-9-18(14)25(23,24)13-5-2-4-12(10-13)19(21)22;/h2,4-5,10-11,14H,3,6-9,16H2,1H3,(H,17,20);1H
InChIKeyCXVCZKXDKHQJMR-UHFFFAOYSA-N
MW406.89 g/mol
LogP1.02
Rot. Bonds7

About N-(3-aminobutyl)-1-(3-nitrophenyl)sulfonylpyrrolidine-2-carboxamide;hydrochloride

N-(3-aminobutyl)-1-(3-nitrophenyl)sulfonylpyrrolidine-2-carboxamide;hydrochloride (PubChem CID 119497101) has the molecular formula C15H23ClN4O5S and a molecular weight of 406.89 g/mol. Its IUPAC name is N-(3-aminobutyl)-1-(3-nitrophenyl)sulfonylpyrrolidine-2-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(3-aminobutyl)-1-(3-nitrophenyl)sulfonylpyrrolidine-2-carboxamide;hydrochloride
PubChem CID119497101
Molecular FormulaC15H23ClN4O5S
Molecular Weight406.89 g/mol
Exact Mass406.11
IUPAC NameN-(3-aminobutyl)-1-(3-nitrophenyl)sulfonylpyrrolidine-2-carboxamide;hydrochloride
SMILESCC(N)CCNC(=O)C1CCCN1S(=O)(=O)c1cccc([N+](=O)[O-])c1.Cl
InChIInChI=1S/C15H22N4O5S.ClH/c1-11(16)7-8-17-15(20)14-6-3-9-18(14)25(23,24)13-5-2-4-12(10-13)19(21)22;/h2,4-5,10-11,14H,3,6-9,16H2,1H3,(H,17,20);1H
InChIKeyCXVCZKXDKHQJMR-UHFFFAOYSA-N
XLogP1.02
TPSA135.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.89
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

N-[2-(aminomethyl)cyclopentyl]-1-(3-nitrophenyl)sulfonylpyrrolidine-2-carboxamide;hydrochloride
CID 119602784
N-(3-aminobutyl)-1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxamide;hydrochloride
CID 119496179
[4-(methylamino)piperidin-1-yl]-[1-(3-nitrophenyl)sulfonylpyrrolidin-2-yl]methanone;hydrochloride
CID 119561779
N-(2-methylpiperidin-3-yl)-1-(3-nitrophenyl)sulfonylpyrrolidine-2-carboxamide;hydrochloride
CID 120574723
2-[methyl-[1-(3-nitrophenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 119359072
N-(3-aminobutyl)-1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 119496180
N-(2-methylpiperidin-3-yl)-1-(3-nitrophenyl)sulfonylpyrrolidine-2-carboxamide
CID 120574724
1-(4-nitrophenyl)sulfonyl-N-propylpiperidine-2-carboxamide
CID 42949047
1-(4-methylphenyl)sulfonyl-N-(3-nitrophenyl)pyrrolidine-2-carboxamide
CID 16924892
1-(4-chlorophenyl)sulfonyl-N-(3-methylbutyl)pyrrolidine-2-carboxamide
CID 3219681
(2R)-1-(4-fluorophenyl)sulfonyl-N-(3-methylbutyl)pyrrolidine-2-carboxamide
CID 30805011
1-(benzenesulfonyl)-N-[4-(4-nitrophenoxy)butan-2-yl]pyrrolidine-2-carboxamide
CID 21364442

Frequently Asked Questions

What is the IUPAC name of N-(3-aminobutyl)-1-(3-nitrophenyl)sulfonylpyrrolidine-2-carboxamide;hydrochloride?
The IUPAC name of N-(3-aminobutyl)-1-(3-nitrophenyl)sulfonylpyrrolidine-2-carboxamide;hydrochloride (CID 119497101) is N-(3-aminobutyl)-1-(3-nitrophenyl)sulfonylpyrrolidine-2-carboxamide;hydrochloride.
What is the SMILES notation for N-(3-aminobutyl)-1-(3-nitrophenyl)sulfonylpyrrolidine-2-carboxamide;hydrochloride?
The canonical SMILES for N-(3-aminobutyl)-1-(3-nitrophenyl)sulfonylpyrrolidine-2-carboxamide;hydrochloride is CC(N)CCNC(=O)C1CCCN1S(=O)(=O)c1cccc([N+](=O)[O-])c1.Cl.
What is the InChIKey of N-(3-aminobutyl)-1-(3-nitrophenyl)sulfonylpyrrolidine-2-carboxamide;hydrochloride?
The InChIKey is CXVCZKXDKHQJMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O5S.ClH/c1-11(16)7-8-17-15(20)14-6-3-9-18(14)25(23,24)13-5-2-4-12(10-13)19(21)22;/h2,4-5,10-11,14H,3,6-9,16H2,1H3,(H,17,20);1H.
What are the key properties of N-(3-aminobutyl)-1-(3-nitrophenyl)sulfonylpyrrolidine-2-carboxamide;hydrochloride?
N-(3-aminobutyl)-1-(3-nitrophenyl)sulfonylpyrrolidine-2-carboxamide;hydrochloride has a molecular weight of 406.89 g/mol, XLogP of 1.02, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminobutyl)-1-(3-nitrophenyl)sulfonylpyrrolidine-2-carboxamide;hydrochloride is sourced from PubChem (CID 119497101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).