1-(3-aminophenyl)-N-(7-methyloctyl)methanesulfonamide

C16H28N2O2S — CID 107814647

IUPAC1-(3-aminophenyl)-N-(7-methyloctyl)methanesulfonamide
SMILESCC(C)CCCCCCNS(=O)(=O)Cc1cccc(N)c1
InChIInChI=1S/C16H28N2O2S/c1-14(2)8-5-3-4-6-11-18-21(19,20)13-15-9-7-10-16(17)12-15/h7,9-10,12,14,18H,3-6,8,11,13,17H2,1-2H3
InChIKeyXVJMVJQSKDUBAJ-UHFFFAOYSA-N
MW312.48 g/mol
LogP3.29
Rot. Bonds10

About 1-(3-aminophenyl)-N-(7-methyloctyl)methanesulfonamide

1-(3-aminophenyl)-N-(7-methyloctyl)methanesulfonamide (PubChem CID 107814647) has the molecular formula C16H28N2O2S and a molecular weight of 312.48 g/mol. Its IUPAC name is 1-(3-aminophenyl)-N-(7-methyloctyl)methanesulfonamide.

Molecular Properties

Compound Name1-(3-aminophenyl)-N-(7-methyloctyl)methanesulfonamide
PubChem CID107814647
Molecular FormulaC16H28N2O2S
Molecular Weight312.48 g/mol
Exact Mass312.19
IUPAC Name1-(3-aminophenyl)-N-(7-methyloctyl)methanesulfonamide
SMILESCC(C)CCCCCCNS(=O)(=O)Cc1cccc(N)c1
InChIInChI=1S/C16H28N2O2S/c1-14(2)8-5-3-4-6-11-18-21(19,20)13-15-9-7-10-16(17)12-15/h7,9-10,12,14,18H,3-6,8,11,13,17H2,1-2H3
InChIKeyXVJMVJQSKDUBAJ-UHFFFAOYSA-N
XLogP3.29
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.48
LogP ≤ 53.29
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

1-(4-aminophenyl)-N-(5-methylhexyl)methanesulfonamide
CID 115324575
1-(3-aminophenyl)-N-(2-methylsulfanylethyl)methanesulfonamide
CID 63983289
1-(3-aminophenyl)-N-(3-ethoxypropyl)methanesulfonamide
CID 43256176
1-[4-(aminomethyl)phenyl]-N-(4-methylpentyl)methanesulfonamide
CID 63003353
ethyl 4-[(3-aminophenyl)methylsulfonylamino]butanoate
CID 64576918
1-(3-aminophenyl)-N-[2-(dimethylamino)propyl]methanesulfonamide
CID 61126237
1-(3-aminophenyl)-N-[2-(diethylamino)ethyl]methanesulfonamide
CID 43255852
1-(3-aminophenyl)-N-prop-2-ynylmethanesulfonamide
CID 61111385
1-(3-aminophenyl)-N-[(2S)-1-hydroxypropan-2-yl]methanesulfonamide
CID 107212663
1-(3-aminophenyl)-N-(2-cyclohexyloxyethyl)methanesulfonamide
CID 63823532
N-(3-aminobutyl)-1-(3-methylphenyl)methanesulfonamide;hydrochloride
CID 119972396
2-[(3-aminophenyl)methylsulfonylamino]propanamide
CID 43545255

Frequently Asked Questions

What is the IUPAC name of 1-(3-aminophenyl)-N-(7-methyloctyl)methanesulfonamide?
The IUPAC name of 1-(3-aminophenyl)-N-(7-methyloctyl)methanesulfonamide (CID 107814647) is 1-(3-aminophenyl)-N-(7-methyloctyl)methanesulfonamide.
What is the SMILES notation for 1-(3-aminophenyl)-N-(7-methyloctyl)methanesulfonamide?
The canonical SMILES for 1-(3-aminophenyl)-N-(7-methyloctyl)methanesulfonamide is CC(C)CCCCCCNS(=O)(=O)Cc1cccc(N)c1.
What is the InChIKey of 1-(3-aminophenyl)-N-(7-methyloctyl)methanesulfonamide?
The InChIKey is XVJMVJQSKDUBAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O2S/c1-14(2)8-5-3-4-6-11-18-21(19,20)13-15-9-7-10-16(17)12-15/h7,9-10,12,14,18H,3-6,8,11,13,17H2,1-2H3.
What are the key properties of 1-(3-aminophenyl)-N-(7-methyloctyl)methanesulfonamide?
1-(3-aminophenyl)-N-(7-methyloctyl)methanesulfonamide has a molecular weight of 312.48 g/mol, XLogP of 3.29, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminophenyl)-N-(7-methyloctyl)methanesulfonamide is sourced from PubChem (CID 107814647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).