N-(2-chloro-5-methylsulfonylphenyl)-1-methylazepan-4-amine

C14H21ClN2O2S — CID 65070213

IUPACN-(2-chloro-5-methylsulfonylphenyl)-1-methylazepan-4-amine
SMILESCN1CCCC(Nc2cc(S(C)(=O)=O)ccc2Cl)CC1
InChIInChI=1S/C14H21ClN2O2S/c1-17-8-3-4-11(7-9-17)16-14-10-12(20(2,18)19)5-6-13(14)15/h5-6,10-11,16H,3-4,7-9H2,1-2H3
InChIKeyMUSYOMMNVDBGMS-UHFFFAOYSA-N
MW316.85 g/mol
LogP2.64
Rot. Bonds3

About N-(2-chloro-5-methylsulfonylphenyl)-1-methylazepan-4-amine

N-(2-chloro-5-methylsulfonylphenyl)-1-methylazepan-4-amine (PubChem CID 65070213) has the molecular formula C14H21ClN2O2S and a molecular weight of 316.85 g/mol. Its IUPAC name is N-(2-chloro-5-methylsulfonylphenyl)-1-methylazepan-4-amine.

Molecular Properties

Compound NameN-(2-chloro-5-methylsulfonylphenyl)-1-methylazepan-4-amine
PubChem CID65070213
Molecular FormulaC14H21ClN2O2S
Molecular Weight316.85 g/mol
Exact Mass316.10
IUPAC NameN-(2-chloro-5-methylsulfonylphenyl)-1-methylazepan-4-amine
SMILESCN1CCCC(Nc2cc(S(C)(=O)=O)ccc2Cl)CC1
InChIInChI=1S/C14H21ClN2O2S/c1-17-8-3-4-11(7-9-17)16-14-10-12(20(2,18)19)5-6-13(14)15/h5-6,10-11,16H,3-4,7-9H2,1-2H3
InChIKeyMUSYOMMNVDBGMS-UHFFFAOYSA-N
XLogP2.64
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.85
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-N-cyclohexyl-5-methylsulfonylaniline
CID 43682135
N-(2-chloro-5-methylsulfonylphenyl)-1-ethylazepan-4-amine
CID 65074551
4-N-(2-chloro-5-methylsulfonylphenyl)cyclohexane-1,4-diamine
CID 79724159
N-[2,4-bis(methylsulfonyl)phenyl]-1-methylpiperidin-4-amine
CID 51074560
N-(2-chloro-5-methylsulfonylphenyl)thian-4-amine
CID 43682189
2-chloro-5-methylsulfonyl-N-(4-propan-2-ylcyclohexyl)aniline
CID 63426890
2-chloro-N-[(1-methylpiperidin-4-yl)methyl]-5-methylsulfonylaniline
CID 62655982
N-[2-chloro-5-(trifluoromethyl)phenyl]-1-methylazepan-4-amine
CID 65070888
2-chloro-N-(3-methoxycyclobutyl)-5-methylsulfonylaniline
CID 106821322
3,4-dimethyl-5-[(1-methylazepan-4-yl)amino]benzenesulfonamide
CID 65070560
N-[2-chloro-4-[(1-methylazepan-4-yl)amino]phenyl]methanesulfonamide
CID 65070285
2-chloro-N-(3,4-dimethylcyclohexyl)-5-methylsulfonylaniline
CID 64733775

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-5-methylsulfonylphenyl)-1-methylazepan-4-amine?
The IUPAC name of N-(2-chloro-5-methylsulfonylphenyl)-1-methylazepan-4-amine (CID 65070213) is N-(2-chloro-5-methylsulfonylphenyl)-1-methylazepan-4-amine.
What is the SMILES notation for N-(2-chloro-5-methylsulfonylphenyl)-1-methylazepan-4-amine?
The canonical SMILES for N-(2-chloro-5-methylsulfonylphenyl)-1-methylazepan-4-amine is CN1CCCC(Nc2cc(S(C)(=O)=O)ccc2Cl)CC1.
What is the InChIKey of N-(2-chloro-5-methylsulfonylphenyl)-1-methylazepan-4-amine?
The InChIKey is MUSYOMMNVDBGMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2O2S/c1-17-8-3-4-11(7-9-17)16-14-10-12(20(2,18)19)5-6-13(14)15/h5-6,10-11,16H,3-4,7-9H2,1-2H3.
What are the key properties of N-(2-chloro-5-methylsulfonylphenyl)-1-methylazepan-4-amine?
N-(2-chloro-5-methylsulfonylphenyl)-1-methylazepan-4-amine has a molecular weight of 316.85 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-5-methylsulfonylphenyl)-1-methylazepan-4-amine is sourced from PubChem (CID 65070213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).