N-(6-methylheptan-2-yl)-4-propylsulfonylaniline

C17H29NO2S — CID 63540868

IUPACN-(6-methylheptan-2-yl)-4-propylsulfonylaniline
SMILESCCCS(=O)(=O)c1ccc(NC(C)CCCC(C)C)cc1
InChIInChI=1S/C17H29NO2S/c1-5-13-21(19,20)17-11-9-16(10-12-17)18-15(4)8-6-7-14(2)3/h9-12,14-15,18H,5-8,13H2,1-4H3
InChIKeyGKVDSGJWVHQBFH-UHFFFAOYSA-N
MW311.49 g/mol
LogP4.50
Rot. Bonds9

About N-(6-methylheptan-2-yl)-4-propylsulfonylaniline

N-(6-methylheptan-2-yl)-4-propylsulfonylaniline (PubChem CID 63540868) has the molecular formula C17H29NO2S and a molecular weight of 311.49 g/mol. Its IUPAC name is N-(6-methylheptan-2-yl)-4-propylsulfonylaniline.

Molecular Properties

Compound NameN-(6-methylheptan-2-yl)-4-propylsulfonylaniline
PubChem CID63540868
Molecular FormulaC17H29NO2S
Molecular Weight311.49 g/mol
Exact Mass311.19
IUPAC NameN-(6-methylheptan-2-yl)-4-propylsulfonylaniline
SMILESCCCS(=O)(=O)c1ccc(NC(C)CCCC(C)C)cc1
InChIInChI=1S/C17H29NO2S/c1-5-13-21(19,20)17-11-9-16(10-12-17)18-15(4)8-6-7-14(2)3/h9-12,14-15,18H,5-8,13H2,1-4H3
InChIKeyGKVDSGJWVHQBFH-UHFFFAOYSA-N
XLogP4.50
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.49
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-octan-2-yl-4-propylsulfonylaniline
CID 63541969
4-(hexan-2-ylamino)-N-methylbenzenesulfonamide
CID 43790312
4-(nonan-2-ylamino)benzenesulfonamide
CID 43129810
N-ethyl-4-(pentan-2-ylamino)benzenesulfonamide
CID 43383375
4-(heptan-2-ylamino)-N,N-dimethylbenzenesulfonamide
CID 43682515
N-hexan-2-yl-4-(trifluoromethylsulfonyl)aniline
CID 63541039
4-(pentan-2-ylamino)benzenesulfonamide
CID 43193552
N-(4-propylsulfonylphenyl)hydroxylamine
CID 130500550
4-N-(6-methylheptan-2-yl)benzene-1,4-diamine
CID 61469616
2-(4-ethylsulfonylanilino)propan-1-ol
CID 43500287
N-butyl-4-propylsulfonylaniline
CID 43453437
1-N,4-N-bis[(2R)-nonan-2-yl]benzene-1,4-diamine
CID 98160565

Frequently Asked Questions

What is the IUPAC name of N-(6-methylheptan-2-yl)-4-propylsulfonylaniline?
The IUPAC name of N-(6-methylheptan-2-yl)-4-propylsulfonylaniline (CID 63540868) is N-(6-methylheptan-2-yl)-4-propylsulfonylaniline.
What is the SMILES notation for N-(6-methylheptan-2-yl)-4-propylsulfonylaniline?
The canonical SMILES for N-(6-methylheptan-2-yl)-4-propylsulfonylaniline is CCCS(=O)(=O)c1ccc(NC(C)CCCC(C)C)cc1.
What is the InChIKey of N-(6-methylheptan-2-yl)-4-propylsulfonylaniline?
The InChIKey is GKVDSGJWVHQBFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO2S/c1-5-13-21(19,20)17-11-9-16(10-12-17)18-15(4)8-6-7-14(2)3/h9-12,14-15,18H,5-8,13H2,1-4H3.
What are the key properties of N-(6-methylheptan-2-yl)-4-propylsulfonylaniline?
N-(6-methylheptan-2-yl)-4-propylsulfonylaniline has a molecular weight of 311.49 g/mol, XLogP of 4.50, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methylheptan-2-yl)-4-propylsulfonylaniline is sourced from PubChem (CID 63540868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).