1-[4-hydroxy-4-[3-(sulfamoylamino)phenyl]butyl]azepane;methane

C17H31N3O3S — CID 70411803

IUPAC1-[4-hydroxy-4-[3-(sulfamoylamino)phenyl]butyl]azepane;methane
SMILESC.NS(=O)(=O)Nc1cccc(C(O)CCCN2CCCCCC2)c1
InChIInChI=1S/C16H27N3O3S.CH4/c17-23(21,22)18-15-8-5-7-14(13-15)16(20)9-6-12-19-10-3-1-2-4-11-19;/h5,7-8,13,16,18,20H,1-4,6,9-12H2,(H2,17,21,22);1H4
InChIKeyJITVPPAWDBCPFL-UHFFFAOYSA-N
MW357.52 g/mol
LogP2.63
Rot. Bonds7

About 1-[4-hydroxy-4-[3-(sulfamoylamino)phenyl]butyl]azepane;methane

1-[4-hydroxy-4-[3-(sulfamoylamino)phenyl]butyl]azepane;methane (PubChem CID 70411803) has the molecular formula C17H31N3O3S and a molecular weight of 357.52 g/mol. Its IUPAC name is 1-[4-hydroxy-4-[3-(sulfamoylamino)phenyl]butyl]azepane;methane.

Molecular Properties

Compound Name1-[4-hydroxy-4-[3-(sulfamoylamino)phenyl]butyl]azepane;methane
PubChem CID70411803
Molecular FormulaC17H31N3O3S
Molecular Weight357.52 g/mol
Exact Mass357.21
IUPAC Name1-[4-hydroxy-4-[3-(sulfamoylamino)phenyl]butyl]azepane;methane
SMILESC.NS(=O)(=O)Nc1cccc(C(O)CCCN2CCCCCC2)c1
InChIInChI=1S/C16H27N3O3S.CH4/c17-23(21,22)18-15-8-5-7-14(13-15)16(20)9-6-12-19-10-3-1-2-4-11-19;/h5,7-8,13,16,18,20H,1-4,6,9-12H2,(H2,17,21,22);1H4
InChIKeyJITVPPAWDBCPFL-UHFFFAOYSA-N
XLogP2.63
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.52
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-hydroxy-4-[3-(sulfamoylamino)phenyl]butyl]azepane
CID 70411804
methane;1-[2-[3-(sulfamoylamino)phenyl]ethyl]azepane
CID 70410715
1-(1-hydroxyethyl)-3-(sulfamoylamino)benzene
CID 114959286
N-[3-(3-amino-1-hydroxypropyl)phenyl]-2-cyclohexylethanesulfonamide
CID 59316910
3-(azepan-1-yl)-1-[4-[3-(azepan-1-yl)-1-hydroxypropyl]phenyl]propan-1-ol
CID 3774419
[3-[3-(cyclohexylsulfonylamino)phenyl]-3-hydroxypropyl]carbamic acid
CID 67296705
(2R)-2-[2-[3-(1-hydroxy-4-morpholin-4-ylbutyl)anilino]-2-oxoethyl]-3,3-dimethylbutanoic acid
CID 166514160
3-pyrrolidin-1-ylpropyl 2-(3-aminophenyl)propanoate
CID 106592484
3-(1-phenyl-7-piperidin-1-ylheptyl)aniline
CID 70534760
N-[3-(azepan-1-yl)propyl]-2-bromo-5-sulfamoylbenzamide
CID 134057435
N-[1-(4-hydroxy-4-phenylbutyl)piperidin-4-yl]benzenesulfonamide
CID 21426522
molecular hydrogen;3-piperidin-1-yl-N-(3-propan-2-ylphenyl)propanamide
CID 142203211

Frequently Asked Questions

What is the IUPAC name of 1-[4-hydroxy-4-[3-(sulfamoylamino)phenyl]butyl]azepane;methane?
The IUPAC name of 1-[4-hydroxy-4-[3-(sulfamoylamino)phenyl]butyl]azepane;methane (CID 70411803) is 1-[4-hydroxy-4-[3-(sulfamoylamino)phenyl]butyl]azepane;methane.
What is the SMILES notation for 1-[4-hydroxy-4-[3-(sulfamoylamino)phenyl]butyl]azepane;methane?
The canonical SMILES for 1-[4-hydroxy-4-[3-(sulfamoylamino)phenyl]butyl]azepane;methane is C.NS(=O)(=O)Nc1cccc(C(O)CCCN2CCCCCC2)c1.
What is the InChIKey of 1-[4-hydroxy-4-[3-(sulfamoylamino)phenyl]butyl]azepane;methane?
The InChIKey is JITVPPAWDBCPFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O3S.CH4/c17-23(21,22)18-15-8-5-7-14(13-15)16(20)9-6-12-19-10-3-1-2-4-11-19;/h5,7-8,13,16,18,20H,1-4,6,9-12H2,(H2,17,21,22);1H4.
What are the key properties of 1-[4-hydroxy-4-[3-(sulfamoylamino)phenyl]butyl]azepane;methane?
1-[4-hydroxy-4-[3-(sulfamoylamino)phenyl]butyl]azepane;methane has a molecular weight of 357.52 g/mol, XLogP of 2.63, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-hydroxy-4-[3-(sulfamoylamino)phenyl]butyl]azepane;methane is sourced from PubChem (CID 70411803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).