3-(heptan-2-ylamino)-4-methylbenzenesulfonamide

C14H24N2O2S — CID 43744136

IUPAC3-(heptan-2-ylamino)-4-methylbenzenesulfonamide
SMILESCCCCCC(C)Nc1cc(S(N)(=O)=O)ccc1C
InChIInChI=1S/C14H24N2O2S/c1-4-5-6-7-12(3)16-14-10-13(19(15,17)18)9-8-11(14)2/h8-10,12,16H,4-7H2,1-3H3,(H2,15,17,18)
InChIKeySNKNHBQHLLGDNS-UHFFFAOYSA-N
MW284.42 g/mol
LogP3.02
Rot. Bonds7

About 3-(heptan-2-ylamino)-4-methylbenzenesulfonamide

3-(heptan-2-ylamino)-4-methylbenzenesulfonamide (PubChem CID 43744136) has the molecular formula C14H24N2O2S and a molecular weight of 284.42 g/mol. Its IUPAC name is 3-(heptan-2-ylamino)-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-(heptan-2-ylamino)-4-methylbenzenesulfonamide
PubChem CID43744136
Molecular FormulaC14H24N2O2S
Molecular Weight284.42 g/mol
Exact Mass284.16
IUPAC Name3-(heptan-2-ylamino)-4-methylbenzenesulfonamide
SMILESCCCCCC(C)Nc1cc(S(N)(=O)=O)ccc1C
InChIInChI=1S/C14H24N2O2S/c1-4-5-6-7-12(3)16-14-10-13(19(15,17)18)9-8-11(14)2/h8-10,12,16H,4-7H2,1-3H3,(H2,15,17,18)
InChIKeySNKNHBQHLLGDNS-UHFFFAOYSA-N
XLogP3.02
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.42
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-heptan-2-yl-2-methyl-5-methylsulfonylaniline
CID 43685058
3-(1-methoxypropan-2-ylamino)-4-methylbenzenesulfonamide
CID 62536999
4-(nonan-2-ylamino)benzenesulfonamide
CID 43129810
3-bromo-4-(pentan-2-ylamino)benzenesulfonamide
CID 43745707
2-fluoro-N-heptan-2-yl-5-methylsulfonylaniline
CID 43717574
4-amino-3-(5-hydroxypentan-2-ylamino)benzenesulfonamide
CID 82898873
2-fluoro-5-methylsulfonyl-N-nonan-2-ylaniline
CID 43717653
2-chloro-5-methylsulfonyl-N-nonan-2-ylaniline
CID 43682127
3-[1-(furan-2-yl)propan-2-ylamino]-4-methylbenzenesulfonamide
CID 63085133
2-methyl-N-octan-2-yl-5-(trifluoromethyl)aniline
CID 66480732
methyl 4-methyl-3-(octan-2-ylamino)benzoate
CID 43680521
2-[[(2R)-pentan-2-yl]amino]-5-sulfamoylbenzoic acid
CID 93293867

Frequently Asked Questions

What is the IUPAC name of 3-(heptan-2-ylamino)-4-methylbenzenesulfonamide?
The IUPAC name of 3-(heptan-2-ylamino)-4-methylbenzenesulfonamide (CID 43744136) is 3-(heptan-2-ylamino)-4-methylbenzenesulfonamide.
What is the SMILES notation for 3-(heptan-2-ylamino)-4-methylbenzenesulfonamide?
The canonical SMILES for 3-(heptan-2-ylamino)-4-methylbenzenesulfonamide is CCCCCC(C)Nc1cc(S(N)(=O)=O)ccc1C.
What is the InChIKey of 3-(heptan-2-ylamino)-4-methylbenzenesulfonamide?
The InChIKey is SNKNHBQHLLGDNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O2S/c1-4-5-6-7-12(3)16-14-10-13(19(15,17)18)9-8-11(14)2/h8-10,12,16H,4-7H2,1-3H3,(H2,15,17,18).
What are the key properties of 3-(heptan-2-ylamino)-4-methylbenzenesulfonamide?
3-(heptan-2-ylamino)-4-methylbenzenesulfonamide has a molecular weight of 284.42 g/mol, XLogP of 3.02, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(heptan-2-ylamino)-4-methylbenzenesulfonamide is sourced from PubChem (CID 43744136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).