4-chloro-2-(1,4-oxazepan-4-ylsulfonyl)aniline

C11H15ClN2O3S — CID 62987073

IUPAC4-chloro-2-(1,4-oxazepan-4-ylsulfonyl)aniline
SMILESNc1ccc(Cl)cc1S(=O)(=O)N1CCCOCC1
InChIInChI=1S/C11H15ClN2O3S/c12-9-2-3-10(13)11(8-9)18(15,16)14-4-1-6-17-7-5-14/h2-3,8H,1,4-7,13H2
InChIKeyHDNABRDTLLQABV-UHFFFAOYSA-N
MW290.77 g/mol
LogP1.33
Rot. Bonds2

About 4-chloro-2-(1,4-oxazepan-4-ylsulfonyl)aniline

4-chloro-2-(1,4-oxazepan-4-ylsulfonyl)aniline (PubChem CID 62987073) has the molecular formula C11H15ClN2O3S and a molecular weight of 290.77 g/mol. Its IUPAC name is 4-chloro-2-(1,4-oxazepan-4-ylsulfonyl)aniline.

Molecular Properties

Compound Name4-chloro-2-(1,4-oxazepan-4-ylsulfonyl)aniline
PubChem CID62987073
Molecular FormulaC11H15ClN2O3S
Molecular Weight290.77 g/mol
Exact Mass290.05
IUPAC Name4-chloro-2-(1,4-oxazepan-4-ylsulfonyl)aniline
SMILESNc1ccc(Cl)cc1S(=O)(=O)N1CCCOCC1
InChIInChI=1S/C11H15ClN2O3S/c12-9-2-3-10(13)11(8-9)18(15,16)14-4-1-6-17-7-5-14/h2-3,8H,1,4-7,13H2
InChIKeyHDNABRDTLLQABV-UHFFFAOYSA-N
XLogP1.33
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.77
LogP ≤ 51.33
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

2-bromo-5-chloro-3-(1,4-oxazepan-4-ylsulfonyl)aniline
CID 62987605
4-chloro-2-(4-methylsulfonylpiperazin-1-yl)sulfonylaniline
CID 61126558
4-chloro-2-(4-methylpiperazin-1-yl)sulfonylaniline
CID 54888361
5-chloro-2,4-bis(morpholin-4-ylsulfonyl)aniline
CID 1161043
4-amino-3-morpholin-4-ylsulfonylbenzoic acid
CID 89358468
3-chloro-4-fluoro-5-(1,4-oxazepan-4-ylsulfonyl)aniline
CID 62986370
4-(5-chloro-2-methoxyphenyl)sulfonylmorpholine
CID 5201304
1-(2-amino-5-chlorophenyl)sulfonylpiperidin-3-ol
CID 55021128
4-chloro-2-(3-methylmorpholin-4-yl)sulfonylaniline
CID 54888902
1-(2,5-dichlorophenyl)sulfonylpyrrolidine
CID 767694
4-amino-2-(1,4-oxazepan-4-ylsulfonyl)benzoic acid
CID 102931217
2-nitro-4-(1,4-oxazepan-4-ylsulfonyl)aniline
CID 62967617

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(1,4-oxazepan-4-ylsulfonyl)aniline?
The IUPAC name of 4-chloro-2-(1,4-oxazepan-4-ylsulfonyl)aniline (CID 62987073) is 4-chloro-2-(1,4-oxazepan-4-ylsulfonyl)aniline.
What is the SMILES notation for 4-chloro-2-(1,4-oxazepan-4-ylsulfonyl)aniline?
The canonical SMILES for 4-chloro-2-(1,4-oxazepan-4-ylsulfonyl)aniline is Nc1ccc(Cl)cc1S(=O)(=O)N1CCCOCC1.
What is the InChIKey of 4-chloro-2-(1,4-oxazepan-4-ylsulfonyl)aniline?
The InChIKey is HDNABRDTLLQABV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN2O3S/c12-9-2-3-10(13)11(8-9)18(15,16)14-4-1-6-17-7-5-14/h2-3,8H,1,4-7,13H2.
What are the key properties of 4-chloro-2-(1,4-oxazepan-4-ylsulfonyl)aniline?
4-chloro-2-(1,4-oxazepan-4-ylsulfonyl)aniline has a molecular weight of 290.77 g/mol, XLogP of 1.33, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(1,4-oxazepan-4-ylsulfonyl)aniline is sourced from PubChem (CID 62987073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).