2-amino-4-[2-hydroxyethyl(pentan-3-yl)amino]-N-methylbenzenesulfonamide

C14H25N3O3S — CID 80642720

IUPAC2-amino-4-[2-hydroxyethyl(pentan-3-yl)amino]-N-methylbenzenesulfonamide
SMILESCCC(CC)N(CCO)c1ccc(S(=O)(=O)NC)c(N)c1
InChIInChI=1S/C14H25N3O3S/c1-4-11(5-2)17(8-9-18)12-6-7-14(13(15)10-12)21(19,20)16-3/h6-7,10-11,16,18H,4-5,8-9,15H2,1-3H3
InChIKeyVIWDYIUKTGNFHY-UHFFFAOYSA-N
MW315.44 g/mol
LogP1.16
Rot. Bonds8

About 2-amino-4-[2-hydroxyethyl(pentan-3-yl)amino]-N-methylbenzenesulfonamide

2-amino-4-[2-hydroxyethyl(pentan-3-yl)amino]-N-methylbenzenesulfonamide (PubChem CID 80642720) has the molecular formula C14H25N3O3S and a molecular weight of 315.44 g/mol. Its IUPAC name is 2-amino-4-[2-hydroxyethyl(pentan-3-yl)amino]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name2-amino-4-[2-hydroxyethyl(pentan-3-yl)amino]-N-methylbenzenesulfonamide
PubChem CID80642720
Molecular FormulaC14H25N3O3S
Molecular Weight315.44 g/mol
Exact Mass315.16
IUPAC Name2-amino-4-[2-hydroxyethyl(pentan-3-yl)amino]-N-methylbenzenesulfonamide
SMILESCCC(CC)N(CCO)c1ccc(S(=O)(=O)NC)c(N)c1
InChIInChI=1S/C14H25N3O3S/c1-4-11(5-2)17(8-9-18)12-6-7-14(13(15)10-12)21(19,20)16-3/h6-7,10-11,16,18H,4-5,8-9,15H2,1-3H3
InChIKeyVIWDYIUKTGNFHY-UHFFFAOYSA-N
XLogP1.16
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 51.16
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

2-amino-N-methyl-4-[methyl(pentan-3-yl)amino]benzenesulfonamide
CID 80646366
2-(3-amino-4-nitro-N-pentan-3-ylanilino)ethanol
CID 106751588
2-amino-4-[2-methylpropyl(pentan-3-yl)amino]benzenesulfonamide
CID 79490684
2-amino-4-[cyclopropylmethyl(propyl)amino]-N-methylbenzenesulfonamide
CID 80645589
2-amino-N-methyl-4-[methyl(2,2,2-trifluoroethyl)amino]benzenesulfonamide
CID 80646293
2-amino-4-[cyclopropyl(3-methylbutyl)amino]-N-methylbenzenesulfonamide
CID 80640860
2-amino-4-(3-hydroxypropylamino)-N-methylbenzenesulfonamide
CID 80645934
2-[4-[(1R)-1-aminoethyl]-N-pentan-3-ylanilino]ethanol
CID 55188530
2-[2-hydroxyethyl(pentan-3-yl)amino]benzenesulfonamide
CID 54998715
2-amino-N-methyl-4-(2-methylpentan-3-ylamino)benzenesulfonamide
CID 80645869
2-amino-4-(hexan-3-ylamino)-N-methylbenzenesulfonamide
CID 80645596
2-amino-4-(3-fluoro-N-methylanilino)-N-methylbenzenesulfonamide
CID 80641129

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[2-hydroxyethyl(pentan-3-yl)amino]-N-methylbenzenesulfonamide?
The IUPAC name of 2-amino-4-[2-hydroxyethyl(pentan-3-yl)amino]-N-methylbenzenesulfonamide (CID 80642720) is 2-amino-4-[2-hydroxyethyl(pentan-3-yl)amino]-N-methylbenzenesulfonamide.
What is the SMILES notation for 2-amino-4-[2-hydroxyethyl(pentan-3-yl)amino]-N-methylbenzenesulfonamide?
The canonical SMILES for 2-amino-4-[2-hydroxyethyl(pentan-3-yl)amino]-N-methylbenzenesulfonamide is CCC(CC)N(CCO)c1ccc(S(=O)(=O)NC)c(N)c1.
What is the InChIKey of 2-amino-4-[2-hydroxyethyl(pentan-3-yl)amino]-N-methylbenzenesulfonamide?
The InChIKey is VIWDYIUKTGNFHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O3S/c1-4-11(5-2)17(8-9-18)12-6-7-14(13(15)10-12)21(19,20)16-3/h6-7,10-11,16,18H,4-5,8-9,15H2,1-3H3.
What are the key properties of 2-amino-4-[2-hydroxyethyl(pentan-3-yl)amino]-N-methylbenzenesulfonamide?
2-amino-4-[2-hydroxyethyl(pentan-3-yl)amino]-N-methylbenzenesulfonamide has a molecular weight of 315.44 g/mol, XLogP of 1.16, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[2-hydroxyethyl(pentan-3-yl)amino]-N-methylbenzenesulfonamide is sourced from PubChem (CID 80642720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).