[5-chloro-2-methyl-3-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]phenyl]methanamine

C14H21ClN2O3S — CID 82879496

IUPAC[5-chloro-2-methyl-3-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]phenyl]methanamine
SMILESCc1c(CN)cc(Cl)cc1S(=O)(=O)N1CCCOC(C)C1
InChIInChI=1S/C14H21ClN2O3S/c1-10-9-17(4-3-5-20-10)21(18,19)14-7-13(15)6-12(8-16)11(14)2/h6-7,10H,3-5,8-9,16H2,1-2H3
InChIKeyMDHNEHQCLCRFLG-UHFFFAOYSA-N
MW332.85 g/mol
LogP1.91
Rot. Bonds3

About [5-chloro-2-methyl-3-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]phenyl]methanamine

[5-chloro-2-methyl-3-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]phenyl]methanamine (PubChem CID 82879496) has the molecular formula C14H21ClN2O3S and a molecular weight of 332.85 g/mol. Its IUPAC name is [5-chloro-2-methyl-3-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]phenyl]methanamine.

Molecular Properties

Compound Name[5-chloro-2-methyl-3-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]phenyl]methanamine
PubChem CID82879496
Molecular FormulaC14H21ClN2O3S
Molecular Weight332.85 g/mol
Exact Mass332.10
IUPAC Name[5-chloro-2-methyl-3-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]phenyl]methanamine
SMILESCc1c(CN)cc(Cl)cc1S(=O)(=O)N1CCCOC(C)C1
InChIInChI=1S/C14H21ClN2O3S/c1-10-9-17(4-3-5-20-10)21(18,19)14-7-13(15)6-12(8-16)11(14)2/h6-7,10H,3-5,8-9,16H2,1-2H3
InChIKeyMDHNEHQCLCRFLG-UHFFFAOYSA-N
XLogP1.91
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.85
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[5-chloro-2-methyl-3-(3-methylpiperidin-1-yl)sulfonylphenyl]methanamine
CID 82885080
[5-chloro-3-(2,6-dimethylthiomorpholin-4-yl)sulfonyl-2-methylphenyl]methanamine
CID 82879638
5-chloro-2-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]aniline
CID 55152567
4-chloro-2-fluoro-5-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]aniline
CID 62988467
[5-chloro-2-methyl-3-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]methanamine
CID 106317121
4-(2,5-dibromo-4-methylphenyl)sulfonyl-2-methyl-1,4-oxazepane
CID 80708119
2-bromo-3-chloro-6-fluoro-5-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]aniline
CID 103077465
4-[2-bromo-5-(chloromethyl)-3-methylphenyl]sulfonyl-2-methyl-1,4-oxazepane
CID 114363592
1-[5-chloro-3-(chloromethyl)-2-methylphenyl]sulfonyl-3-ethylpiperidine
CID 82879451
3-bromo-4-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]aniline
CID 62986710
[5-chloro-3-(2,6-dimethylthiomorpholin-4-yl)sulfonyl-2-methylphenyl]methanol
CID 82880059
3-(aminomethyl)-5-chloro-2-methyl-N-(2-methyloxolan-3-yl)benzenesulfonamide
CID 106076335

Frequently Asked Questions

What is the IUPAC name of [5-chloro-2-methyl-3-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]phenyl]methanamine?
The IUPAC name of [5-chloro-2-methyl-3-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]phenyl]methanamine (CID 82879496) is [5-chloro-2-methyl-3-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]phenyl]methanamine.
What is the SMILES notation for [5-chloro-2-methyl-3-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]phenyl]methanamine?
The canonical SMILES for [5-chloro-2-methyl-3-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]phenyl]methanamine is Cc1c(CN)cc(Cl)cc1S(=O)(=O)N1CCCOC(C)C1.
What is the InChIKey of [5-chloro-2-methyl-3-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]phenyl]methanamine?
The InChIKey is MDHNEHQCLCRFLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2O3S/c1-10-9-17(4-3-5-20-10)21(18,19)14-7-13(15)6-12(8-16)11(14)2/h6-7,10H,3-5,8-9,16H2,1-2H3.
What are the key properties of [5-chloro-2-methyl-3-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]phenyl]methanamine?
[5-chloro-2-methyl-3-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]phenyl]methanamine has a molecular weight of 332.85 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-2-methyl-3-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]phenyl]methanamine is sourced from PubChem (CID 82879496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).