3-amino-4-[(5-hydroxy-2,2-dimethylpentyl)amino]-N-methylbenzenesulfonamide

C14H25N3O3S — CID 106141042

IUPAC3-amino-4-[(5-hydroxy-2,2-dimethylpentyl)amino]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(NCC(C)(C)CCCO)c(N)c1
InChIInChI=1S/C14H25N3O3S/c1-14(2,7-4-8-18)10-17-13-6-5-11(9-12(13)15)21(19,20)16-3/h5-6,9,16-18H,4,7-8,10,15H2,1-3H3
InChIKeyCUSSTHVDPZNHBU-UHFFFAOYSA-N
MW315.44 g/mol
LogP1.39
Rot. Bonds8

About 3-amino-4-[(5-hydroxy-2,2-dimethylpentyl)amino]-N-methylbenzenesulfonamide

3-amino-4-[(5-hydroxy-2,2-dimethylpentyl)amino]-N-methylbenzenesulfonamide (PubChem CID 106141042) has the molecular formula C14H25N3O3S and a molecular weight of 315.44 g/mol. Its IUPAC name is 3-amino-4-[(5-hydroxy-2,2-dimethylpentyl)amino]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-amino-4-[(5-hydroxy-2,2-dimethylpentyl)amino]-N-methylbenzenesulfonamide
PubChem CID106141042
Molecular FormulaC14H25N3O3S
Molecular Weight315.44 g/mol
Exact Mass315.16
IUPAC Name3-amino-4-[(5-hydroxy-2,2-dimethylpentyl)amino]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(NCC(C)(C)CCCO)c(N)c1
InChIInChI=1S/C14H25N3O3S/c1-14(2,7-4-8-18)10-17-13-6-5-11(9-12(13)15)21(19,20)16-3/h5-6,9,16-18H,4,7-8,10,15H2,1-3H3
InChIKeyCUSSTHVDPZNHBU-UHFFFAOYSA-N
XLogP1.39
TPSA104.45 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 51.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-[(3-hydroxy-2,2-dimethylpropyl)amino]-N-methylbenzenesulfonamide
CID 115358102
3-amino-4-[2-(2-hydroxyethoxy)ethylamino]-N-methylbenzenesulfonamide
CID 62498772
3-amino-4-(tert-butylamino)-N-methylbenzenesulfonamide
CID 43449158
3-amino-N-methyl-4-(2-methylsulfonylethylamino)benzenesulfonamide
CID 54935258
3-amino-N-methyl-4-[(2,2,3,3-tetramethylcyclopropyl)methylamino]benzenesulfonamide
CID 79352658
3-amino-N-(5-hydroxy-2,2-dimethylpentyl)-4,5-dimethylbenzenesulfonamide
CID 106139933
3-amino-4-(1,3-dihydroxypropan-2-ylamino)-N-methylbenzenesulfonamide
CID 65310174
3-amino-4-[(3-hydroxy-2,2-dimethylpropyl)amino]-N,N-dimethylbenzenesulfonamide
CID 115358157
3-(2-amino-4-methylsulfonylanilino)-2-methylpropane-1,2-diol
CID 66170096
4-(2-amino-4-methylanilino)-3,3-dimethylbutan-1-ol
CID 106140671
3-amino-4-(2-cyclopentylethylamino)-N-methylbenzenesulfonamide
CID 60920158
3-amino-N-methyl-4-(pyridin-4-ylmethylamino)benzenesulfonamide
CID 43449150

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[(5-hydroxy-2,2-dimethylpentyl)amino]-N-methylbenzenesulfonamide?
The IUPAC name of 3-amino-4-[(5-hydroxy-2,2-dimethylpentyl)amino]-N-methylbenzenesulfonamide (CID 106141042) is 3-amino-4-[(5-hydroxy-2,2-dimethylpentyl)amino]-N-methylbenzenesulfonamide.
What is the SMILES notation for 3-amino-4-[(5-hydroxy-2,2-dimethylpentyl)amino]-N-methylbenzenesulfonamide?
The canonical SMILES for 3-amino-4-[(5-hydroxy-2,2-dimethylpentyl)amino]-N-methylbenzenesulfonamide is CNS(=O)(=O)c1ccc(NCC(C)(C)CCCO)c(N)c1.
What is the InChIKey of 3-amino-4-[(5-hydroxy-2,2-dimethylpentyl)amino]-N-methylbenzenesulfonamide?
The InChIKey is CUSSTHVDPZNHBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O3S/c1-14(2,7-4-8-18)10-17-13-6-5-11(9-12(13)15)21(19,20)16-3/h5-6,9,16-18H,4,7-8,10,15H2,1-3H3.
What are the key properties of 3-amino-4-[(5-hydroxy-2,2-dimethylpentyl)amino]-N-methylbenzenesulfonamide?
3-amino-4-[(5-hydroxy-2,2-dimethylpentyl)amino]-N-methylbenzenesulfonamide has a molecular weight of 315.44 g/mol, XLogP of 1.39, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[(5-hydroxy-2,2-dimethylpentyl)amino]-N-methylbenzenesulfonamide is sourced from PubChem (CID 106141042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).