1-(2,5-dimethylphenyl)sulfonyl-3,3-dimethyl-N-propylbutan-2-amine

C17H29NO2S — CID 64641013

IUPAC1-(2,5-dimethylphenyl)sulfonyl-3,3-dimethyl-N-propylbutan-2-amine
SMILESCCCNC(CS(=O)(=O)c1cc(C)ccc1C)C(C)(C)C
InChIInChI=1S/C17H29NO2S/c1-7-10-18-16(17(4,5)6)12-21(19,20)15-11-13(2)8-9-14(15)3/h8-9,11,16,18H,7,10,12H2,1-6H3
InChIKeyDEOMZFUQZRZKKF-UHFFFAOYSA-N
MW311.49 g/mol
LogP3.49
Rot. Bonds6

About 1-(2,5-dimethylphenyl)sulfonyl-3,3-dimethyl-N-propylbutan-2-amine

1-(2,5-dimethylphenyl)sulfonyl-3,3-dimethyl-N-propylbutan-2-amine (PubChem CID 64641013) has the molecular formula C17H29NO2S and a molecular weight of 311.49 g/mol. Its IUPAC name is 1-(2,5-dimethylphenyl)sulfonyl-3,3-dimethyl-N-propylbutan-2-amine.

Molecular Properties

Compound Name1-(2,5-dimethylphenyl)sulfonyl-3,3-dimethyl-N-propylbutan-2-amine
PubChem CID64641013
Molecular FormulaC17H29NO2S
Molecular Weight311.49 g/mol
Exact Mass311.19
IUPAC Name1-(2,5-dimethylphenyl)sulfonyl-3,3-dimethyl-N-propylbutan-2-amine
SMILESCCCNC(CS(=O)(=O)c1cc(C)ccc1C)C(C)(C)C
InChIInChI=1S/C17H29NO2S/c1-7-10-18-16(17(4,5)6)12-21(19,20)15-11-13(2)8-9-14(15)3/h8-9,11,16,18H,7,10,12H2,1-6H3
InChIKeyDEOMZFUQZRZKKF-UHFFFAOYSA-N
XLogP3.49
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.49
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,5-dimethylphenyl)sulfonyl-3,3-dimethylbutan-2-amine
CID 64640442
1-(2,5-dimethylphenyl)sulfonyl-N-ethylbutan-2-amine
CID 64640615
N-[(2,5-dimethylphenyl)sulfonylmethyl]ethanamine
CID 117036341
1-(2,5-dimethylphenyl)-2,2-dimethyl-N-propylpropan-1-amine
CID 43496106
2-amino-3-(2,5-dimethylphenyl)sulfonylpropanoic acid
CID 65442837
1-(2-chloro-4-methylphenyl)-4,4-dimethyl-N-propylpentan-3-amine
CID 106864903
4-(2,5-dimethylphenyl)sulfonyl-3-(methylamino)butan-1-ol
CID 64898403
N-decyl-2,5-dimethylbenzenesulfonamide
CID 19681411
2,5-dimethyl-N-undecylbenzenesulfonamide
CID 19681448
1-(2-methylphenyl)sulfonyl-N-propylpentan-2-amine
CID 64674005
N-butyl-2,5-dimethylbenzenesulfonamide
CID 2414109
1-(2,5-dimethylphenyl)sulfonyl-3,3-dimethylbutan-2-one
CID 64643299

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylphenyl)sulfonyl-3,3-dimethyl-N-propylbutan-2-amine?
The IUPAC name of 1-(2,5-dimethylphenyl)sulfonyl-3,3-dimethyl-N-propylbutan-2-amine (CID 64641013) is 1-(2,5-dimethylphenyl)sulfonyl-3,3-dimethyl-N-propylbutan-2-amine.
What is the SMILES notation for 1-(2,5-dimethylphenyl)sulfonyl-3,3-dimethyl-N-propylbutan-2-amine?
The canonical SMILES for 1-(2,5-dimethylphenyl)sulfonyl-3,3-dimethyl-N-propylbutan-2-amine is CCCNC(CS(=O)(=O)c1cc(C)ccc1C)C(C)(C)C.
What is the InChIKey of 1-(2,5-dimethylphenyl)sulfonyl-3,3-dimethyl-N-propylbutan-2-amine?
The InChIKey is DEOMZFUQZRZKKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO2S/c1-7-10-18-16(17(4,5)6)12-21(19,20)15-11-13(2)8-9-14(15)3/h8-9,11,16,18H,7,10,12H2,1-6H3.
What are the key properties of 1-(2,5-dimethylphenyl)sulfonyl-3,3-dimethyl-N-propylbutan-2-amine?
1-(2,5-dimethylphenyl)sulfonyl-3,3-dimethyl-N-propylbutan-2-amine has a molecular weight of 311.49 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylphenyl)sulfonyl-3,3-dimethyl-N-propylbutan-2-amine is sourced from PubChem (CID 64641013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).