azepan-1-yl-[4-(benzenesulfonyl)phenyl]methanone

C19H21NO3S — CID 793739

IUPACazepan-1-yl-[4-(benzenesulfonyl)phenyl]methanone
SMILESO=C(c1ccc(S(=O)(=O)c2ccccc2)cc1)N1CCCCCC1
InChIInChI=1S/C19H21NO3S/c21-19(20-14-6-1-2-7-15-20)16-10-12-18(13-11-16)24(22,23)17-8-4-3-5-9-17/h3-5,8-13H,1-2,6-7,14-15H2
InChIKeyAEUFSGDSFDBWAP-UHFFFAOYSA-N
MW343.45 g/mol
LogP3.54
Rot. Bonds3

About azepan-1-yl-[4-(benzenesulfonyl)phenyl]methanone

azepan-1-yl-[4-(benzenesulfonyl)phenyl]methanone (PubChem CID 793739) has the molecular formula C19H21NO3S and a molecular weight of 343.45 g/mol. Its IUPAC name is azepan-1-yl-[4-(benzenesulfonyl)phenyl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[4-(benzenesulfonyl)phenyl]methanone
PubChem CID793739
Molecular FormulaC19H21NO3S
Molecular Weight343.45 g/mol
Exact Mass343.12
IUPAC Nameazepan-1-yl-[4-(benzenesulfonyl)phenyl]methanone
SMILESO=C(c1ccc(S(=O)(=O)c2ccccc2)cc1)N1CCCCCC1
InChIInChI=1S/C19H21NO3S/c21-19(20-14-6-1-2-7-15-20)16-10-12-18(13-11-16)24(22,23)17-8-4-3-5-9-17/h3-5,8-13H,1-2,6-7,14-15H2
InChIKeyAEUFSGDSFDBWAP-UHFFFAOYSA-N
XLogP3.54
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[4-(benzenesulfonyl)phenyl]methanone?
The IUPAC name of azepan-1-yl-[4-(benzenesulfonyl)phenyl]methanone (CID 793739) is azepan-1-yl-[4-(benzenesulfonyl)phenyl]methanone.
What is the SMILES notation for azepan-1-yl-[4-(benzenesulfonyl)phenyl]methanone?
The canonical SMILES for azepan-1-yl-[4-(benzenesulfonyl)phenyl]methanone is O=C(c1ccc(S(=O)(=O)c2ccccc2)cc1)N1CCCCCC1.
What is the InChIKey of azepan-1-yl-[4-(benzenesulfonyl)phenyl]methanone?
The InChIKey is AEUFSGDSFDBWAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO3S/c21-19(20-14-6-1-2-7-15-20)16-10-12-18(13-11-16)24(22,23)17-8-4-3-5-9-17/h3-5,8-13H,1-2,6-7,14-15H2.
What are the key properties of azepan-1-yl-[4-(benzenesulfonyl)phenyl]methanone?
azepan-1-yl-[4-(benzenesulfonyl)phenyl]methanone has a molecular weight of 343.45 g/mol, XLogP of 3.54, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[4-(benzenesulfonyl)phenyl]methanone is sourced from PubChem (CID 793739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).