3-amino-2-methyl-N-(7-methyloctyl)benzenesulfonamide

C16H28N2O2S — CID 107814631

IUPAC3-amino-2-methyl-N-(7-methyloctyl)benzenesulfonamide
SMILESCc1c(N)cccc1S(=O)(=O)NCCCCCCC(C)C
InChIInChI=1S/C16H28N2O2S/c1-13(2)9-6-4-5-7-12-18-21(19,20)16-11-8-10-15(17)14(16)3/h8,10-11,13,18H,4-7,9,12,17H2,1-3H3
InChIKeySUVCAFZWUXSPCM-UHFFFAOYSA-N
MW312.48 g/mol
LogP3.46
Rot. Bonds9

About 3-amino-2-methyl-N-(7-methyloctyl)benzenesulfonamide

3-amino-2-methyl-N-(7-methyloctyl)benzenesulfonamide (PubChem CID 107814631) has the molecular formula C16H28N2O2S and a molecular weight of 312.48 g/mol. Its IUPAC name is 3-amino-2-methyl-N-(7-methyloctyl)benzenesulfonamide.

Molecular Properties

Compound Name3-amino-2-methyl-N-(7-methyloctyl)benzenesulfonamide
PubChem CID107814631
Molecular FormulaC16H28N2O2S
Molecular Weight312.48 g/mol
Exact Mass312.19
IUPAC Name3-amino-2-methyl-N-(7-methyloctyl)benzenesulfonamide
SMILESCc1c(N)cccc1S(=O)(=O)NCCCCCCC(C)C
InChIInChI=1S/C16H28N2O2S/c1-13(2)9-6-4-5-7-12-18-21(19,20)16-11-8-10-15(17)14(16)3/h8,10-11,13,18H,4-7,9,12,17H2,1-3H3
InChIKeySUVCAFZWUXSPCM-UHFFFAOYSA-N
XLogP3.46
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.48
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

3-amino-2-methyl-N-(4-methylpentyl)benzenesulfonamide
CID 61126637
3-amino-N-(5-hydroxypentyl)-2-methylbenzenesulfonamide
CID 107316310
3-amino-N-(6-hydroxyhexyl)-2-methylbenzenesulfonamide
CID 107843457
2-methyl-3-(methylaminomethyl)-N-(4-methylpentyl)benzenesulfonamide
CID 106017053
3-amino-N-(4-methylpentyl)-2-nitrobenzenesulfonamide
CID 115993613
2-hydrazinyl-N-(5-methylhexyl)benzenesulfonamide
CID 113287642
3-[(3-amino-2-methylphenyl)sulfonylamino]propanamide
CID 43553098
3-amino-N-[3-(2-hydroxyethoxy)propyl]-2-methylbenzenesulfonamide
CID 106308661
3-amino-4-methyl-N-(5-methylhexyl)benzenesulfonamide
CID 115324605
5-amino-2-chloro-4-methyl-N-(5-methylhexyl)benzenesulfonamide
CID 115324554
N-(4-methylpentyl)naphthalene-1-sulfonamide
CID 114795811
3-amino-N-hexan-2-yl-2-methylbenzenesulfonamide
CID 55050396

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-methyl-N-(7-methyloctyl)benzenesulfonamide?
The IUPAC name of 3-amino-2-methyl-N-(7-methyloctyl)benzenesulfonamide (CID 107814631) is 3-amino-2-methyl-N-(7-methyloctyl)benzenesulfonamide.
What is the SMILES notation for 3-amino-2-methyl-N-(7-methyloctyl)benzenesulfonamide?
The canonical SMILES for 3-amino-2-methyl-N-(7-methyloctyl)benzenesulfonamide is Cc1c(N)cccc1S(=O)(=O)NCCCCCCC(C)C.
What is the InChIKey of 3-amino-2-methyl-N-(7-methyloctyl)benzenesulfonamide?
The InChIKey is SUVCAFZWUXSPCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O2S/c1-13(2)9-6-4-5-7-12-18-21(19,20)16-11-8-10-15(17)14(16)3/h8,10-11,13,18H,4-7,9,12,17H2,1-3H3.
What are the key properties of 3-amino-2-methyl-N-(7-methyloctyl)benzenesulfonamide?
3-amino-2-methyl-N-(7-methyloctyl)benzenesulfonamide has a molecular weight of 312.48 g/mol, XLogP of 3.46, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-methyl-N-(7-methyloctyl)benzenesulfonamide is sourced from PubChem (CID 107814631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).