5-chloro-2-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]aniline

C12H17ClN2O3S — CID 55152567

IUPAC5-chloro-2-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]aniline
SMILESCC1CN(S(=O)(=O)c2ccc(Cl)cc2N)CCCO1
InChIInChI=1S/C12H17ClN2O3S/c1-9-8-15(5-2-6-18-9)19(16,17)12-4-3-10(13)7-11(12)14/h3-4,7,9H,2,5-6,8,14H2,1H3
InChIKeyNFSAPWMMNJZAHN-UHFFFAOYSA-N
MW304.80 g/mol
LogP1.72
Rot. Bonds2

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

5-chloro-2-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]aniline (PubChem CID 55152567) has the molecular formula C12H17ClN2O3S and a molecular weight of 304.80 g/mol. Its IUPAC name is 5-chloro-2-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]aniline.

Molecular Properties

Compound Name5-chloro-2-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]aniline
PubChem CID55152567
Molecular FormulaC12H17ClN2O3S
Molecular Weight304.80 g/mol
Exact Mass304.06
IUPAC Name5-chloro-2-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]aniline
SMILESCC1CN(S(=O)(=O)c2ccc(Cl)cc2N)CCCO1
InChIInChI=1S/C12H17ClN2O3S/c1-9-8-15(5-2-6-18-9)19(16,17)12-4-3-10(13)7-11(12)14/h3-4,7,9H,2,5-6,8,14H2,1H3
InChIKeyNFSAPWMMNJZAHN-UHFFFAOYSA-N
XLogP1.72
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.80
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-chloro-2-fluoro-5-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]aniline
CID 62988467
2-fluoro-5-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]aniline
CID 62986535
3-bromo-4-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]aniline
CID 62986710
5-bromo-2-(2-methylmorpholin-4-yl)sulfonylaniline
CID 43257108
2-bromo-3-chloro-6-fluoro-5-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]aniline
CID 103077465
[5-chloro-2-methyl-3-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]phenyl]methanamine
CID 82879496
2-methyl-5-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]aniline
CID 62987939
4-[(5,6-dichloro-3-pyridinyl)sulfonyl]-2-methyl-1,4-oxazepane
CID 64608037
5-chloro-2-(2-methyl-1,4-oxazepan-4-yl)aniline
CID 62987436
3-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]-2-nitroaniline
CID 115993607
5-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]pyridin-2-amine
CID 62968539
2-[1-(2-amino-4-chlorophenyl)sulfonylpiperidin-3-yl]ethanol
CID 107211960

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]aniline?
The IUPAC name of 5-chloro-2-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]aniline (CID 55152567) is 5-chloro-2-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]aniline.
What is the SMILES notation for 5-chloro-2-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]aniline?
The canonical SMILES for 5-chloro-2-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]aniline is CC1CN(S(=O)(=O)c2ccc(Cl)cc2N)CCCO1.
What is the InChIKey of 5-chloro-2-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]aniline?
The InChIKey is NFSAPWMMNJZAHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O3S/c1-9-8-15(5-2-6-18-9)19(16,17)12-4-3-10(13)7-11(12)14/h3-4,7,9H,2,5-6,8,14H2,1H3.
What are the key properties of 5-chloro-2-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]aniline?
5-chloro-2-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]aniline has a molecular weight of 304.80 g/mol, XLogP of 1.72, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]aniline is sourced from PubChem (CID 55152567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).