5-amino-2-(7-methyloctylamino)benzenesulfonamide

C15H27N3O2S — CID 107814721

IUPAC5-amino-2-(7-methyloctylamino)benzenesulfonamide
SMILESCC(C)CCCCCCNc1ccc(N)cc1S(N)(=O)=O
InChIInChI=1S/C15H27N3O2S/c1-12(2)7-5-3-4-6-10-18-14-9-8-13(16)11-15(14)21(17,19)20/h8-9,11-12,18H,3-7,10,16H2,1-2H3,(H2,17,19,20)
InChIKeyVAFCZZQNYGDWPK-UHFFFAOYSA-N
MW313.47 g/mol
LogP2.93
Rot. Bonds9

About 5-amino-2-(7-methyloctylamino)benzenesulfonamide

5-amino-2-(7-methyloctylamino)benzenesulfonamide (PubChem CID 107814721) has the molecular formula C15H27N3O2S and a molecular weight of 313.47 g/mol. Its IUPAC name is 5-amino-2-(7-methyloctylamino)benzenesulfonamide.

Molecular Properties

Compound Name5-amino-2-(7-methyloctylamino)benzenesulfonamide
PubChem CID107814721
Molecular FormulaC15H27N3O2S
Molecular Weight313.47 g/mol
Exact Mass313.18
IUPAC Name5-amino-2-(7-methyloctylamino)benzenesulfonamide
SMILESCC(C)CCCCCCNc1ccc(N)cc1S(N)(=O)=O
InChIInChI=1S/C15H27N3O2S/c1-12(2)7-5-3-4-6-10-18-14-9-8-13(16)11-15(14)21(17,19)20/h8-9,11-12,18H,3-7,10,16H2,1-2H3,(H2,17,19,20)
InChIKeyVAFCZZQNYGDWPK-UHFFFAOYSA-N
XLogP2.93
TPSA98.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.47
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-amino-2-[3-(methanesulfonamido)propylamino]benzenesulfonamide
CID 106333697
5-amino-2-(7-methyloctylamino)benzoic acid
CID 107817773
2-(difluoromethyl)-1-N-(5-methylhexyl)benzene-1,4-diamine
CID 115324658
5-amino-2-(5-aminopentylamino)benzenesulfonic acid
CID 54305899
4-N-(6-methylheptyl)benzene-1,4-diamine
CID 141141781
5-amino-2-(4-hydroxybutan-2-ylamino)benzenesulfonamide
CID 83177707
5-amino-2-(2-ethylsulfinylethylamino)benzenesulfonamide
CID 113494452
5-amino-2-(2-ethylhexylamino)benzenesulfonamide
CID 107819806
5-amino-2-methoxy-N-(5-methylhexyl)benzenesulfonamide
CID 115324528
5-amino-2-(1-methylsulfanylpropan-2-ylamino)benzenesulfonamide
CID 113472684
3-[2-(4-amino-2-sulfamoylanilino)ethyl]-1,1-dimethylurea
CID 83116433
2-(3-methylbutylamino)benzenesulfonamide
CID 43454227

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(7-methyloctylamino)benzenesulfonamide?
The IUPAC name of 5-amino-2-(7-methyloctylamino)benzenesulfonamide (CID 107814721) is 5-amino-2-(7-methyloctylamino)benzenesulfonamide.
What is the SMILES notation for 5-amino-2-(7-methyloctylamino)benzenesulfonamide?
The canonical SMILES for 5-amino-2-(7-methyloctylamino)benzenesulfonamide is CC(C)CCCCCCNc1ccc(N)cc1S(N)(=O)=O.
What is the InChIKey of 5-amino-2-(7-methyloctylamino)benzenesulfonamide?
The InChIKey is VAFCZZQNYGDWPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O2S/c1-12(2)7-5-3-4-6-10-18-14-9-8-13(16)11-15(14)21(17,19)20/h8-9,11-12,18H,3-7,10,16H2,1-2H3,(H2,17,19,20).
What are the key properties of 5-amino-2-(7-methyloctylamino)benzenesulfonamide?
5-amino-2-(7-methyloctylamino)benzenesulfonamide has a molecular weight of 313.47 g/mol, XLogP of 2.93, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(7-methyloctylamino)benzenesulfonamide is sourced from PubChem (CID 107814721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).