1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone

C23H29NO3S2 — CID 90631257

IUPAC1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone
SMILESCc1ccccc1C1CCN(C(=O)Cc2ccc(S(=O)(=O)C(C)C)cc2)CCS1
InChIInChI=1S/C23H29NO3S2/c1-17(2)29(26,27)20-10-8-19(9-11-20)16-23(25)24-13-12-22(28-15-14-24)21-7-5-4-6-18(21)3/h4-11,17,22H,12-16H2,1-3H3
InChIKeyWRJBQFASISTBOG-UHFFFAOYSA-N
MW431.62 g/mol
LogP4.43
Rot. Bonds5

About 1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone

1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone (PubChem CID 90631257) has the molecular formula C23H29NO3S2 and a molecular weight of 431.62 g/mol. Its IUPAC name is 1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone.

Molecular Properties

Compound Name1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone
PubChem CID90631257
Molecular FormulaC23H29NO3S2
Molecular Weight431.62 g/mol
Exact Mass431.16
IUPAC Name1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone
SMILESCc1ccccc1C1CCN(C(=O)Cc2ccc(S(=O)(=O)C(C)C)cc2)CCS1
InChIInChI=1S/C23H29NO3S2/c1-17(2)29(26,27)20-10-8-19(9-11-20)16-23(25)24-13-12-22(28-15-14-24)21-7-5-4-6-18(21)3/h4-11,17,22H,12-16H2,1-3H3
InChIKeyWRJBQFASISTBOG-UHFFFAOYSA-N
XLogP4.43
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.62
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-fluorophenyl)-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]ethanone
CID 90631191
2-chloro-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]ethanone
CID 90631129
3-methyl-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]pentan-1-one
CID 90631318
2-(3-methoxyphenyl)-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]ethanone
CID 90631252
3-cyclohexyl-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]propan-1-one
CID 121163705
1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]-4-phenylbutane-1,4-dione
CID 90631072
2-hydroxy-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]-2-phenylethanone
CID 90631305
1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]-3-phenylsulfanylpropan-1-one
CID 90631256
1-morpholin-4-yl-2-(4-propan-2-ylsulfonylphenyl)ethanone
CID 16838369
(E)-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]but-2-en-1-one
CID 90631124
2-(2-methoxyphenoxy)-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]ethanone
CID 90631177
2-(4-propan-2-ylsulfonylphenyl)-1-(4-pyridin-3-yloxypiperidin-1-yl)ethanone
CID 90566081

Frequently Asked Questions

What is the IUPAC name of 1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone?
The IUPAC name of 1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone (CID 90631257) is 1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone.
What is the SMILES notation for 1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone?
The canonical SMILES for 1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone is Cc1ccccc1C1CCN(C(=O)Cc2ccc(S(=O)(=O)C(C)C)cc2)CCS1.
What is the InChIKey of 1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone?
The InChIKey is WRJBQFASISTBOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO3S2/c1-17(2)29(26,27)20-10-8-19(9-11-20)16-23(25)24-13-12-22(28-15-14-24)21-7-5-4-6-18(21)3/h4-11,17,22H,12-16H2,1-3H3.
What are the key properties of 1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone?
1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone has a molecular weight of 431.62 g/mol, XLogP of 4.43, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone is sourced from PubChem (CID 90631257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).