(3,4-dimethylphenyl)-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)methanone

C20H23NO3S — CID 121191843

IUPAC(3,4-dimethylphenyl)-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)methanone
SMILESCc1ccc(C(=O)N2CCC(c3ccccc3)S(=O)(=O)CC2)cc1C
InChIInChI=1S/C20H23NO3S/c1-15-8-9-18(14-16(15)2)20(22)21-11-10-19(25(23,24)13-12-21)17-6-4-3-5-7-17/h3-9,14,19H,10-13H2,1-2H3
InChIKeyOBRRQOLSKVZQIW-UHFFFAOYSA-N
MW357.48 g/mol
LogP3.31
Rot. Bonds2

About (3,4-dimethylphenyl)-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)methanone

(3,4-dimethylphenyl)-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)methanone (PubChem CID 121191843) has the molecular formula C20H23NO3S and a molecular weight of 357.48 g/mol. Its IUPAC name is (3,4-dimethylphenyl)-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)methanone.

Molecular Properties

Compound Name(3,4-dimethylphenyl)-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)methanone
PubChem CID121191843
Molecular FormulaC20H23NO3S
Molecular Weight357.48 g/mol
Exact Mass357.14
IUPAC Name(3,4-dimethylphenyl)-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)methanone
SMILESCc1ccc(C(=O)N2CCC(c3ccccc3)S(=O)(=O)CC2)cc1C
InChIInChI=1S/C20H23NO3S/c1-15-8-9-18(14-16(15)2)20(22)21-11-10-19(25(23,24)13-12-21)17-6-4-3-5-7-17/h3-9,14,19H,10-13H2,1-2H3
InChIKeyOBRRQOLSKVZQIW-UHFFFAOYSA-N
XLogP3.31
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-naphthalen-2-ylmethanone
CID 121191882
(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-(4-fluorophenyl)methanone
CID 121191859
(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-(2-methoxy-4-pyridinyl)methanone
CID 121192069
3-[(7R)-1,1-dioxo-7-phenyl-1,4-thiazepane-4-carbonyl]benzonitrile
CID 129357071
(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-(4-nitrophenyl)methanone
CID 121191873
(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-(4-morpholin-4-ylphenyl)methanone
CID 121192050
4-(1,1-dioxo-7-phenyl-1,4-thiazepane-4-carbonyl)-N,N-dimethylbenzenesulfonamide
CID 121191916
(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-thiophen-3-ylmethanone
CID 119104349
(4-butoxyphenyl)-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)methanone
CID 121191850
[(7S)-1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl]-thiophen-2-ylmethanone
CID 129357160
[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(4-methyl-3-nitrophenyl)methanone
CID 121192829
(4-anilinopiperidin-1-yl)-(3,4-dimethylphenyl)methanone
CID 86826256

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethylphenyl)-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)methanone?
The IUPAC name of (3,4-dimethylphenyl)-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)methanone (CID 121191843) is (3,4-dimethylphenyl)-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)methanone.
What is the SMILES notation for (3,4-dimethylphenyl)-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)methanone?
The canonical SMILES for (3,4-dimethylphenyl)-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)methanone is Cc1ccc(C(=O)N2CCC(c3ccccc3)S(=O)(=O)CC2)cc1C.
What is the InChIKey of (3,4-dimethylphenyl)-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)methanone?
The InChIKey is OBRRQOLSKVZQIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO3S/c1-15-8-9-18(14-16(15)2)20(22)21-11-10-19(25(23,24)13-12-21)17-6-4-3-5-7-17/h3-9,14,19H,10-13H2,1-2H3.
What are the key properties of (3,4-dimethylphenyl)-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)methanone?
(3,4-dimethylphenyl)-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)methanone has a molecular weight of 357.48 g/mol, XLogP of 3.31, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethylphenyl)-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)methanone is sourced from PubChem (CID 121191843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).