1-[(4-chlorophenyl)methylsulfonyl]-3-phenylazepane

C19H22ClNO2S — CID 121146240

IUPAC1-[(4-chlorophenyl)methylsulfonyl]-3-phenylazepane
SMILESO=S(=O)(Cc1ccc(Cl)cc1)N1CCCCC(c2ccccc2)C1
InChIInChI=1S/C19H22ClNO2S/c20-19-11-9-16(10-12-19)15-24(22,23)21-13-5-4-8-18(14-21)17-6-2-1-3-7-17/h1-3,6-7,9-12,18H,4-5,8,13-15H2
InChIKeyUOQBETVKMMHDOX-UHFFFAOYSA-N
MW363.91 g/mol
LogP4.44
Rot. Bonds4

About 1-[(4-chlorophenyl)methylsulfonyl]-3-phenylazepane

1-[(4-chlorophenyl)methylsulfonyl]-3-phenylazepane (PubChem CID 121146240) has the molecular formula C19H22ClNO2S and a molecular weight of 363.91 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methylsulfonyl]-3-phenylazepane.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methylsulfonyl]-3-phenylazepane
PubChem CID121146240
Molecular FormulaC19H22ClNO2S
Molecular Weight363.91 g/mol
Exact Mass363.11
IUPAC Name1-[(4-chlorophenyl)methylsulfonyl]-3-phenylazepane
SMILESO=S(=O)(Cc1ccc(Cl)cc1)N1CCCCC(c2ccccc2)C1
InChIInChI=1S/C19H22ClNO2S/c20-19-11-9-16(10-12-19)15-24(22,23)21-13-5-4-8-18(14-21)17-6-2-1-3-7-17/h1-3,6-7,9-12,18H,4-5,8,13-15H2
InChIKeyUOQBETVKMMHDOX-UHFFFAOYSA-N
XLogP4.44
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.91
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

CID 2974425
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CID 724076
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CID 137352257
CID 137352257
CID 137352258
CID 137352258
CID 137352602
CID 137352602
CID 890475
CID 890475
CID 50848071
CID 50848071
CID 50848072
CID 50848072
CID 50848128
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CID 90833014
CID 90833014

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methylsulfonyl]-3-phenylazepane?
The IUPAC name of 1-[(4-chlorophenyl)methylsulfonyl]-3-phenylazepane (CID 121146240) is 1-[(4-chlorophenyl)methylsulfonyl]-3-phenylazepane.
What is the SMILES notation for 1-[(4-chlorophenyl)methylsulfonyl]-3-phenylazepane?
The canonical SMILES for 1-[(4-chlorophenyl)methylsulfonyl]-3-phenylazepane is O=S(=O)(Cc1ccc(Cl)cc1)N1CCCCC(c2ccccc2)C1.
What is the InChIKey of 1-[(4-chlorophenyl)methylsulfonyl]-3-phenylazepane?
The InChIKey is UOQBETVKMMHDOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClNO2S/c20-19-11-9-16(10-12-19)15-24(22,23)21-13-5-4-8-18(14-21)17-6-2-1-3-7-17/h1-3,6-7,9-12,18H,4-5,8,13-15H2.
What are the key properties of 1-[(4-chlorophenyl)methylsulfonyl]-3-phenylazepane?
1-[(4-chlorophenyl)methylsulfonyl]-3-phenylazepane has a molecular weight of 363.91 g/mol, XLogP of 4.44, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methylsulfonyl]-3-phenylazepane is sourced from PubChem (CID 121146240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).