5-amino-3-[(1-ethylpyrrolidin-2-yl)methylamino]-2-methylbenzenesulfonamide

C14H24N4O2S — CID 79899490

IUPAC5-amino-3-[(1-ethylpyrrolidin-2-yl)methylamino]-2-methylbenzenesulfonamide
SMILESCCN1CCCC1CNc1cc(N)cc(S(N)(=O)=O)c1C
InChIInChI=1S/C14H24N4O2S/c1-3-18-6-4-5-12(18)9-17-13-7-11(15)8-14(10(13)2)21(16,19)20/h7-8,12,17H,3-6,9,15H2,1-2H3,(H2,16,19,20)
InChIKeyJKGGMNBJBDHKOC-UHFFFAOYSA-N
MW312.44 g/mol
LogP1.12
Rot. Bonds5

About 5-amino-3-[(1-ethylpyrrolidin-2-yl)methylamino]-2-methylbenzenesulfonamide

5-amino-3-[(1-ethylpyrrolidin-2-yl)methylamino]-2-methylbenzenesulfonamide (PubChem CID 79899490) has the molecular formula C14H24N4O2S and a molecular weight of 312.44 g/mol. Its IUPAC name is 5-amino-3-[(1-ethylpyrrolidin-2-yl)methylamino]-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name5-amino-3-[(1-ethylpyrrolidin-2-yl)methylamino]-2-methylbenzenesulfonamide
PubChem CID79899490
Molecular FormulaC14H24N4O2S
Molecular Weight312.44 g/mol
Exact Mass312.16
IUPAC Name5-amino-3-[(1-ethylpyrrolidin-2-yl)methylamino]-2-methylbenzenesulfonamide
SMILESCCN1CCCC1CNc1cc(N)cc(S(N)(=O)=O)c1C
InChIInChI=1S/C14H24N4O2S/c1-3-18-6-4-5-12(18)9-17-13-7-11(15)8-14(10(13)2)21(16,19)20/h7-8,12,17H,3-6,9,15H2,1-2H3,(H2,16,19,20)
InChIKeyJKGGMNBJBDHKOC-UHFFFAOYSA-N
XLogP1.12
TPSA101.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-amino-5-[(1-ethylpyrrolidin-2-yl)methylamino]benzenesulfonamide
CID 60987259
5-amino-N-[(1-ethylpyrrolidin-2-yl)methyl]-2,3-dimethylbenzenesulfonamide
CID 43109838
5-amino-2-methyl-3-[(2-methylcyclohexyl)methylamino]benzenesulfonamide
CID 79900416
2-chloro-1-N-[(1-ethylpyrrolidin-2-yl)methyl]benzene-1,4-diamine
CID 43115512
4-amino-2,6-dibromo-N-[(1-ethylpyrrolidin-2-yl)methyl]benzenesulfonamide
CID 43257821
5-amino-3-(2,2-dimethylbutylamino)-2-methylbenzenesulfonamide
CID 103460220
3-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-methoxybenzene-1,3-diamine
CID 80723151
2-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-4-methylbenzenesulfonamide
CID 140772662
2-N-[(1-ethylpyrrolidin-2-yl)methyl]pyrimidine-2,5-diamine
CID 61146431
4-N-[(1-ethylpyrrolidin-2-yl)methyl]-1H-pyrazole-4,5-diamine
CID 82238130
N-ethyl-2-[(1-ethylpyrrolidin-2-yl)methylamino]benzenesulfonamide
CID 43454407
4-ethoxy-2-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-fluorobenzene-1,2-diamine
CID 63594101

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[(1-ethylpyrrolidin-2-yl)methylamino]-2-methylbenzenesulfonamide?
The IUPAC name of 5-amino-3-[(1-ethylpyrrolidin-2-yl)methylamino]-2-methylbenzenesulfonamide (CID 79899490) is 5-amino-3-[(1-ethylpyrrolidin-2-yl)methylamino]-2-methylbenzenesulfonamide.
What is the SMILES notation for 5-amino-3-[(1-ethylpyrrolidin-2-yl)methylamino]-2-methylbenzenesulfonamide?
The canonical SMILES for 5-amino-3-[(1-ethylpyrrolidin-2-yl)methylamino]-2-methylbenzenesulfonamide is CCN1CCCC1CNc1cc(N)cc(S(N)(=O)=O)c1C.
What is the InChIKey of 5-amino-3-[(1-ethylpyrrolidin-2-yl)methylamino]-2-methylbenzenesulfonamide?
The InChIKey is JKGGMNBJBDHKOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4O2S/c1-3-18-6-4-5-12(18)9-17-13-7-11(15)8-14(10(13)2)21(16,19)20/h7-8,12,17H,3-6,9,15H2,1-2H3,(H2,16,19,20).
What are the key properties of 5-amino-3-[(1-ethylpyrrolidin-2-yl)methylamino]-2-methylbenzenesulfonamide?
5-amino-3-[(1-ethylpyrrolidin-2-yl)methylamino]-2-methylbenzenesulfonamide has a molecular weight of 312.44 g/mol, XLogP of 1.12, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[(1-ethylpyrrolidin-2-yl)methylamino]-2-methylbenzenesulfonamide is sourced from PubChem (CID 79899490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).