3-amino-N-butyl-N-cyclopropyl-4-methylbenzenesulfonamide

C14H22N2O2S — CID 61112985

IUPAC3-amino-N-butyl-N-cyclopropyl-4-methylbenzenesulfonamide
SMILESCCCCN(C1CC1)S(=O)(=O)c1ccc(C)c(N)c1
InChIInChI=1S/C14H22N2O2S/c1-3-4-9-16(12-6-7-12)19(17,18)13-8-5-11(2)14(15)10-13/h5,8,10,12H,3-4,6-7,9,15H2,1-2H3
InChIKeyNCXPBWWKJRDTKS-UHFFFAOYSA-N
MW282.41 g/mol
LogP2.53
Rot. Bonds6

About 3-amino-N-butyl-N-cyclopropyl-4-methylbenzenesulfonamide

3-amino-N-butyl-N-cyclopropyl-4-methylbenzenesulfonamide (PubChem CID 61112985) has the molecular formula C14H22N2O2S and a molecular weight of 282.41 g/mol. Its IUPAC name is 3-amino-N-butyl-N-cyclopropyl-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-butyl-N-cyclopropyl-4-methylbenzenesulfonamide
PubChem CID61112985
Molecular FormulaC14H22N2O2S
Molecular Weight282.41 g/mol
Exact Mass282.14
IUPAC Name3-amino-N-butyl-N-cyclopropyl-4-methylbenzenesulfonamide
SMILESCCCCN(C1CC1)S(=O)(=O)c1ccc(C)c(N)c1
InChIInChI=1S/C14H22N2O2S/c1-3-4-9-16(12-6-7-12)19(17,18)13-8-5-11(2)14(15)10-13/h5,8,10,12H,3-4,6-7,9,15H2,1-2H3
InChIKeyNCXPBWWKJRDTKS-UHFFFAOYSA-N
XLogP2.53
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-butyl-5-chloro-N-cyclopropyl-4-methylbenzenesulfonamide
CID 61113158
N-butyl-4-cyano-N-cyclopropyl-3-methylbenzenesulfonamide
CID 106833026
2-amino-N-butyl-N-cyclopropyl-3,6-dimethylbenzenesulfonamide
CID 103171231
6-amino-N-butyl-N-cyclopropylpyridine-3-sulfonamide
CID 62157833
N-butyl-N-cyclopropyl-4-fluorobenzenesulfonamide
CID 60751133
3-(aminomethyl)-N-butyl-N-cyclopropyl-4-fluorobenzenesulfonamide
CID 63288985
3-[butyl(cyclopropyl)sulfamoyl]benzenesulfonyl fluoride
CID 114791465
N-butyl-N-cyclopropyl-2,3-dihydro-1H-isoindole-5-sulfonamide
CID 107421960
3-amino-N-cyclopropyl-4-methyl-N-(oxolan-3-ylmethyl)benzenesulfonamide
CID 61138357
N-butyl-N-[(3S)-1,1-dioxothiolan-3-yl]-3,4-dimethylbenzenesulfonamide
CID 7260448
N-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]-3,4-dimethylbenzenesulfonamide
CID 7260447
3-amino-N-butyl-N-cyclopropyl-5-fluoro-4-methoxybenzenesulfonamide
CID 114625279

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-butyl-N-cyclopropyl-4-methylbenzenesulfonamide?
The IUPAC name of 3-amino-N-butyl-N-cyclopropyl-4-methylbenzenesulfonamide (CID 61112985) is 3-amino-N-butyl-N-cyclopropyl-4-methylbenzenesulfonamide.
What is the SMILES notation for 3-amino-N-butyl-N-cyclopropyl-4-methylbenzenesulfonamide?
The canonical SMILES for 3-amino-N-butyl-N-cyclopropyl-4-methylbenzenesulfonamide is CCCCN(C1CC1)S(=O)(=O)c1ccc(C)c(N)c1.
What is the InChIKey of 3-amino-N-butyl-N-cyclopropyl-4-methylbenzenesulfonamide?
The InChIKey is NCXPBWWKJRDTKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2S/c1-3-4-9-16(12-6-7-12)19(17,18)13-8-5-11(2)14(15)10-13/h5,8,10,12H,3-4,6-7,9,15H2,1-2H3.
What are the key properties of 3-amino-N-butyl-N-cyclopropyl-4-methylbenzenesulfonamide?
3-amino-N-butyl-N-cyclopropyl-4-methylbenzenesulfonamide has a molecular weight of 282.41 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-butyl-N-cyclopropyl-4-methylbenzenesulfonamide is sourced from PubChem (CID 61112985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).