1-(4-chlorophenyl)sulfonyl-3-(naphthalen-2-ylmethyl)azepane-2,6-dione

C23H20ClNO4S — CID 58339163

IUPAC1-(4-chlorophenyl)sulfonyl-3-(naphthalen-2-ylmethyl)azepane-2,6-dione
SMILESO=C1CCC(Cc2ccc3ccccc3c2)C(=O)N(S(=O)(=O)c2ccc(Cl)cc2)C1
InChIInChI=1S/C23H20ClNO4S/c24-20-8-11-22(12-9-20)30(28,29)25-15-21(26)10-7-19(23(25)27)14-16-5-6-17-3-1-2-4-18(17)13-16/h1-6,8-9,11-13,19H,7,10,14-15H2
InChIKeyOHMCYSISTBWUNK-UHFFFAOYSA-N
MW441.94 g/mol
LogP4.23
Rot. Bonds4

About 1-(4-chlorophenyl)sulfonyl-3-(naphthalen-2-ylmethyl)azepane-2,6-dione

1-(4-chlorophenyl)sulfonyl-3-(naphthalen-2-ylmethyl)azepane-2,6-dione (PubChem CID 58339163) has the molecular formula C23H20ClNO4S and a molecular weight of 441.94 g/mol. Its IUPAC name is 1-(4-chlorophenyl)sulfonyl-3-(naphthalen-2-ylmethyl)azepane-2,6-dione.

Molecular Properties

Compound Name1-(4-chlorophenyl)sulfonyl-3-(naphthalen-2-ylmethyl)azepane-2,6-dione
PubChem CID58339163
Molecular FormulaC23H20ClNO4S
Molecular Weight441.94 g/mol
Exact Mass441.08
IUPAC Name1-(4-chlorophenyl)sulfonyl-3-(naphthalen-2-ylmethyl)azepane-2,6-dione
SMILESO=C1CCC(Cc2ccc3ccccc3c2)C(=O)N(S(=O)(=O)c2ccc(Cl)cc2)C1
InChIInChI=1S/C23H20ClNO4S/c24-20-8-11-22(12-9-20)30(28,29)25-15-21(26)10-7-19(23(25)27)14-16-5-6-17-3-1-2-4-18(17)13-16/h1-6,8-9,11-13,19H,7,10,14-15H2
InChIKeyOHMCYSISTBWUNK-UHFFFAOYSA-N
XLogP4.23
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.94
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-chlorophenyl)sulfonyl-3-[(3,5-dichlorophenyl)methyl]azepane-2,6-dione
CID 58339381
2-[4-chloro-2-[[1-(4-chlorophenyl)sulfonyl-2,6-dioxoazepan-3-yl]methyl]phenoxy]acetic acid
CID 58339399
1-(4-chlorophenyl)sulfonyl-3-[[2-(methoxymethoxy)-5-methylphenyl]methyl]azepane-2,6-dione
CID 58339367
1-(3-amino-4-chlorophenyl)sulfonyl-3-[(5-chloro-2-methoxyphenyl)methyl]azepane-2,6-dione
CID 58339278
trans-(2S,6S)-2,6-bis(naphthalen-2-ylmethyl)cyclohexan-1-one
CID 129302121
3-[(5-fluoro-2-methoxyphenyl)methyl]-1-(4-methylphenyl)sulfonylazepane-2,6-dione
CID 58339425
2-[6-benzyl-4-(4-chlorophenyl)sulfonyl-2,5-dioxo-1,4-diazepan-1-yl]-3,3-dimethylbutanoic acid
CID 66935369
2-(4-chlorophenyl)sulfonylnaphthalene
CID 2506576
2-(cyclopropylmethyl)naphthalene
CID 19063908
6-benzyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane-2,5-dione
CID 143236604
1-(4-chlorophenyl)sulfonyl-2H-indol-3-one
CID 172633432
1,3-dibenzyl-5-(naphthalen-2-ylmethyl)-1,3-diazinane-2,4,6-trione
CID 118546703

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)sulfonyl-3-(naphthalen-2-ylmethyl)azepane-2,6-dione?
The IUPAC name of 1-(4-chlorophenyl)sulfonyl-3-(naphthalen-2-ylmethyl)azepane-2,6-dione (CID 58339163) is 1-(4-chlorophenyl)sulfonyl-3-(naphthalen-2-ylmethyl)azepane-2,6-dione.
What is the SMILES notation for 1-(4-chlorophenyl)sulfonyl-3-(naphthalen-2-ylmethyl)azepane-2,6-dione?
The canonical SMILES for 1-(4-chlorophenyl)sulfonyl-3-(naphthalen-2-ylmethyl)azepane-2,6-dione is O=C1CCC(Cc2ccc3ccccc3c2)C(=O)N(S(=O)(=O)c2ccc(Cl)cc2)C1.
What is the InChIKey of 1-(4-chlorophenyl)sulfonyl-3-(naphthalen-2-ylmethyl)azepane-2,6-dione?
The InChIKey is OHMCYSISTBWUNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClNO4S/c24-20-8-11-22(12-9-20)30(28,29)25-15-21(26)10-7-19(23(25)27)14-16-5-6-17-3-1-2-4-18(17)13-16/h1-6,8-9,11-13,19H,7,10,14-15H2.
What are the key properties of 1-(4-chlorophenyl)sulfonyl-3-(naphthalen-2-ylmethyl)azepane-2,6-dione?
1-(4-chlorophenyl)sulfonyl-3-(naphthalen-2-ylmethyl)azepane-2,6-dione has a molecular weight of 441.94 g/mol, XLogP of 4.23, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)sulfonyl-3-(naphthalen-2-ylmethyl)azepane-2,6-dione is sourced from PubChem (CID 58339163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).