4-amino-N-methyl-3-(octan-4-ylamino)benzenesulfonamide

C15H27N3O2S — CID 106022586

IUPAC4-amino-N-methyl-3-(octan-4-ylamino)benzenesulfonamide
SMILESCCCCC(CCC)Nc1cc(S(=O)(=O)NC)ccc1N
InChIInChI=1S/C15H27N3O2S/c1-4-6-8-12(7-5-2)18-15-11-13(9-10-14(15)16)21(19,20)17-3/h9-12,17-18H,4-8,16H2,1-3H3
InChIKeyFUBYWNARJQOXJM-UHFFFAOYSA-N
MW313.47 g/mol
LogP2.95
Rot. Bonds9

About 4-amino-N-methyl-3-(octan-4-ylamino)benzenesulfonamide

4-amino-N-methyl-3-(octan-4-ylamino)benzenesulfonamide (PubChem CID 106022586) has the molecular formula C15H27N3O2S and a molecular weight of 313.47 g/mol. Its IUPAC name is 4-amino-N-methyl-3-(octan-4-ylamino)benzenesulfonamide.

Molecular Properties

Compound Name4-amino-N-methyl-3-(octan-4-ylamino)benzenesulfonamide
PubChem CID106022586
Molecular FormulaC15H27N3O2S
Molecular Weight313.47 g/mol
Exact Mass313.18
IUPAC Name4-amino-N-methyl-3-(octan-4-ylamino)benzenesulfonamide
SMILESCCCCC(CCC)Nc1cc(S(=O)(=O)NC)ccc1N
InChIInChI=1S/C15H27N3O2S/c1-4-6-8-12(7-5-2)18-15-11-13(9-10-14(15)16)21(19,20)17-3/h9-12,17-18H,4-8,16H2,1-3H3
InChIKeyFUBYWNARJQOXJM-UHFFFAOYSA-N
XLogP2.95
TPSA84.22 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 ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-amino-3-(octan-4-ylamino)benzenesulfonamide
CID 106022408
4-amino-3-(2-ethylhexylamino)-N-methylbenzenesulfonamide
CID 107819850
4-amino-3-(butan-2-ylamino)-N-methylbenzenesulfonamide
CID 82899814
4-amino-N-ethyl-3-(hexan-2-ylamino)benzenesulfonamide
CID 82900349
4,5-dimethyl-2-N-octan-4-ylbenzene-1,2-diamine
CID 114281304
3-amino-4-butoxy-N-methylbenzenesulfonamide
CID 43449328
3-amino-4-(1,3-dihydroxypropan-2-ylamino)-N-methylbenzenesulfonamide
CID 65310174
4-amino-N-ethyl-3-(5-hydroxypentan-2-ylamino)benzenesulfonamide
CID 82901521
4-amino-3-(4-ethylanilino)-N-methylbenzenesulfonamide
CID 82899653
4-amino-N-methyl-3-(3-sulfamoylpropylamino)benzenesulfonamide
CID 82900018
3-amino-N-methyl-4-(6-methylheptan-2-ylamino)benzenesulfonamide
CID 61469173
4-amino-3-[(5-ethylthiophen-2-yl)methylamino]-N-methylbenzenesulfonamide
CID 106007379

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-methyl-3-(octan-4-ylamino)benzenesulfonamide?
The IUPAC name of 4-amino-N-methyl-3-(octan-4-ylamino)benzenesulfonamide (CID 106022586) is 4-amino-N-methyl-3-(octan-4-ylamino)benzenesulfonamide.
What is the SMILES notation for 4-amino-N-methyl-3-(octan-4-ylamino)benzenesulfonamide?
The canonical SMILES for 4-amino-N-methyl-3-(octan-4-ylamino)benzenesulfonamide is CCCCC(CCC)Nc1cc(S(=O)(=O)NC)ccc1N.
What is the InChIKey of 4-amino-N-methyl-3-(octan-4-ylamino)benzenesulfonamide?
The InChIKey is FUBYWNARJQOXJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O2S/c1-4-6-8-12(7-5-2)18-15-11-13(9-10-14(15)16)21(19,20)17-3/h9-12,17-18H,4-8,16H2,1-3H3.
What are the key properties of 4-amino-N-methyl-3-(octan-4-ylamino)benzenesulfonamide?
4-amino-N-methyl-3-(octan-4-ylamino)benzenesulfonamide has a molecular weight of 313.47 g/mol, XLogP of 2.95, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-methyl-3-(octan-4-ylamino)benzenesulfonamide is sourced from PubChem (CID 106022586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).