[4-(4-ethylazepan-1-yl)sulfonyl-2-methylphenyl]methanamine

C16H26N2O2S — CID 106919435

IUPAC[4-(4-ethylazepan-1-yl)sulfonyl-2-methylphenyl]methanamine
SMILESCCC1CCCN(S(=O)(=O)c2ccc(CN)c(C)c2)CC1
InChIInChI=1S/C16H26N2O2S/c1-3-14-5-4-9-18(10-8-14)21(19,20)16-7-6-15(12-17)13(2)11-16/h6-7,11,14H,3-5,8-10,12,17H2,1-2H3
InChIKeyMANUGOBIEWVGII-UHFFFAOYSA-N
MW310.46 g/mol
LogP2.65
Rot. Bonds4

About [4-(4-ethylazepan-1-yl)sulfonyl-2-methylphenyl]methanamine

[4-(4-ethylazepan-1-yl)sulfonyl-2-methylphenyl]methanamine (PubChem CID 106919435) has the molecular formula C16H26N2O2S and a molecular weight of 310.46 g/mol. Its IUPAC name is [4-(4-ethylazepan-1-yl)sulfonyl-2-methylphenyl]methanamine.

Molecular Properties

Compound Name[4-(4-ethylazepan-1-yl)sulfonyl-2-methylphenyl]methanamine
PubChem CID106919435
Molecular FormulaC16H26N2O2S
Molecular Weight310.46 g/mol
Exact Mass310.17
IUPAC Name[4-(4-ethylazepan-1-yl)sulfonyl-2-methylphenyl]methanamine
SMILESCCC1CCCN(S(=O)(=O)c2ccc(CN)c(C)c2)CC1
InChIInChI=1S/C16H26N2O2S/c1-3-14-5-4-9-18(10-8-14)21(19,20)16-7-6-15(12-17)13(2)11-16/h6-7,11,14H,3-5,8-10,12,17H2,1-2H3
InChIKeyMANUGOBIEWVGII-UHFFFAOYSA-N
XLogP2.65
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.46
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2-methyl-4-piperidin-1-ylsulfonylphenyl)methanamine
CID 106919079
[2-methyl-4-(3-methylpyrrolidin-1-yl)sulfonylphenyl]methanamine
CID 106919216
4-(4-ethylpiperidin-1-yl)sulfonyl-2-methylbenzenecarbothioamide
CID 106920091
[4-(2,3-dimethylpiperidin-1-yl)sulfonyl-2-methylphenyl]methanamine
CID 106919345
[4-(3,4-dimethylpiperazin-1-yl)sulfonyl-2-methylphenyl]methanamine
CID 106919400
[4-(3-methoxy-4-methylpiperidin-1-yl)sulfonyl-2-methylphenyl]methanamine
CID 106919652
1-[3-chloro-4-(chloromethyl)phenyl]sulfonyl-4-ethylpiperidine
CID 107091042
4-[4-(aminomethyl)-3-methylphenyl]sulfonylpiperazine-2,6-dione
CID 106919481
[2-fluoro-5-(4-methylazepan-1-yl)sulfonylphenyl]methanamine
CID 63623393
2-chloro-4-(3-ethylpiperidin-1-yl)sulfonylaniline
CID 115329743
[2-fluoro-3-methyl-5-(4-methylazepan-1-yl)sulfonylphenyl]methanamine
CID 81428280
1-(3,4-dimethylphenyl)sulfonyl-3-(ethoxymethyl)piperidine
CID 110602793

Frequently Asked Questions

What is the IUPAC name of [4-(4-ethylazepan-1-yl)sulfonyl-2-methylphenyl]methanamine?
The IUPAC name of [4-(4-ethylazepan-1-yl)sulfonyl-2-methylphenyl]methanamine (CID 106919435) is [4-(4-ethylazepan-1-yl)sulfonyl-2-methylphenyl]methanamine.
What is the SMILES notation for [4-(4-ethylazepan-1-yl)sulfonyl-2-methylphenyl]methanamine?
The canonical SMILES for [4-(4-ethylazepan-1-yl)sulfonyl-2-methylphenyl]methanamine is CCC1CCCN(S(=O)(=O)c2ccc(CN)c(C)c2)CC1.
What is the InChIKey of [4-(4-ethylazepan-1-yl)sulfonyl-2-methylphenyl]methanamine?
The InChIKey is MANUGOBIEWVGII-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2S/c1-3-14-5-4-9-18(10-8-14)21(19,20)16-7-6-15(12-17)13(2)11-16/h6-7,11,14H,3-5,8-10,12,17H2,1-2H3.
What are the key properties of [4-(4-ethylazepan-1-yl)sulfonyl-2-methylphenyl]methanamine?
[4-(4-ethylazepan-1-yl)sulfonyl-2-methylphenyl]methanamine has a molecular weight of 310.46 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-ethylazepan-1-yl)sulfonyl-2-methylphenyl]methanamine is sourced from PubChem (CID 106919435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).