3-amino-4-(1,4-oxazepan-4-yl)benzenesulfonamide

C11H17N3O3S — CID 62988486

IUPAC3-amino-4-(1,4-oxazepan-4-yl)benzenesulfonamide
SMILESNc1cc(S(N)(=O)=O)ccc1N1CCCOCC1
InChIInChI=1S/C11H17N3O3S/c12-10-8-9(18(13,15)16)2-3-11(10)14-4-1-6-17-7-5-14/h2-3,8H,1,4-7,12H2,(H2,13,15,16)
InChIKeyWRCMYAKKTVPHGZ-UHFFFAOYSA-N
MW271.34 g/mol
LogP0.14
Rot. Bonds2

About 3-amino-4-(1,4-oxazepan-4-yl)benzenesulfonamide

3-amino-4-(1,4-oxazepan-4-yl)benzenesulfonamide (PubChem CID 62988486) has the molecular formula C11H17N3O3S and a molecular weight of 271.34 g/mol. Its IUPAC name is 3-amino-4-(1,4-oxazepan-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-amino-4-(1,4-oxazepan-4-yl)benzenesulfonamide
PubChem CID62988486
Molecular FormulaC11H17N3O3S
Molecular Weight271.34 g/mol
Exact Mass271.10
IUPAC Name3-amino-4-(1,4-oxazepan-4-yl)benzenesulfonamide
SMILESNc1cc(S(N)(=O)=O)ccc1N1CCCOCC1
InChIInChI=1S/C11H17N3O3S/c12-10-8-9(18(13,15)16)2-3-11(10)14-4-1-6-17-7-5-14/h2-3,8H,1,4-7,12H2,(H2,13,15,16)
InChIKeyWRCMYAKKTVPHGZ-UHFFFAOYSA-N
XLogP0.14
TPSA98.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 50.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(difluoromethylsulfonyl)-2-morpholin-4-ylaniline
CID 22752978
5-bromo-2-(1,4-oxazepan-4-yl)aniline
CID 62988135
5-chloro-2-(1,4-oxazepan-4-yl)aniline
CID 62987959
3-amino-4-(1,1-dioxo-1,4-thiazinan-4-yl)benzenesulfonamide
CID 43581395
5-(azepan-1-ylsulfonyl)-2-pyrrolidin-1-ylaniline
CID 28796027
4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-aminobenzenesulfonamide
CID 43620180
3-methylsulfonyl-4-[4-(morpholine-4-carbonyl)piperazin-1-yl]benzenesulfonamide
CID 56563902
5-methyl-2-morpholin-4-ylaniline
CID 18952141
3-amino-4-(azepan-1-yl)-N-methylbenzenesulfonamide
CID 43449085
2-(2-methyl-1,4-oxazepan-4-yl)-5-methylsulfonylaniline
CID 55152193
3-amino-4-(3,4-dimethoxypyrrolidin-1-yl)benzenesulfonamide
CID 103530617
4-amino-N,N-dimethyl-3-morpholin-4-ylbenzenesulfonamide
CID 82899628

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(1,4-oxazepan-4-yl)benzenesulfonamide?
The IUPAC name of 3-amino-4-(1,4-oxazepan-4-yl)benzenesulfonamide (CID 62988486) is 3-amino-4-(1,4-oxazepan-4-yl)benzenesulfonamide.
What is the SMILES notation for 3-amino-4-(1,4-oxazepan-4-yl)benzenesulfonamide?
The canonical SMILES for 3-amino-4-(1,4-oxazepan-4-yl)benzenesulfonamide is Nc1cc(S(N)(=O)=O)ccc1N1CCCOCC1.
What is the InChIKey of 3-amino-4-(1,4-oxazepan-4-yl)benzenesulfonamide?
The InChIKey is WRCMYAKKTVPHGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3S/c12-10-8-9(18(13,15)16)2-3-11(10)14-4-1-6-17-7-5-14/h2-3,8H,1,4-7,12H2,(H2,13,15,16).
What are the key properties of 3-amino-4-(1,4-oxazepan-4-yl)benzenesulfonamide?
3-amino-4-(1,4-oxazepan-4-yl)benzenesulfonamide has a molecular weight of 271.34 g/mol, XLogP of 0.14, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(1,4-oxazepan-4-yl)benzenesulfonamide is sourced from PubChem (CID 62988486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).