4-(4-methylphenyl)sulfonyl-3-phenyl-2,3-dihydro-1,4-benzothiazepin-5-one

C22H19NO3S2 — CID 102265160

IUPAC4-(4-methylphenyl)sulfonyl-3-phenyl-2,3-dihydro-1,4-benzothiazepin-5-one
SMILESCc1ccc(S(=O)(=O)N2C(=O)c3ccccc3SCC2c2ccccc2)cc1
InChIInChI=1S/C22H19NO3S2/c1-16-11-13-18(14-12-16)28(25,26)23-20(17-7-3-2-4-8-17)15-27-21-10-6-5-9-19(21)22(23)24/h2-14,20H,15H2,1H3
InChIKeyPLRXDEDDGGDYGF-UHFFFAOYSA-N
MW409.53 g/mol
LogP4.67
Rot. Bonds3

About 4-(4-methylphenyl)sulfonyl-3-phenyl-2,3-dihydro-1,4-benzothiazepin-5-one

4-(4-methylphenyl)sulfonyl-3-phenyl-2,3-dihydro-1,4-benzothiazepin-5-one (PubChem CID 102265160) has the molecular formula C22H19NO3S2 and a molecular weight of 409.53 g/mol. Its IUPAC name is 4-(4-methylphenyl)sulfonyl-3-phenyl-2,3-dihydro-1,4-benzothiazepin-5-one.

Molecular Properties

Compound Name4-(4-methylphenyl)sulfonyl-3-phenyl-2,3-dihydro-1,4-benzothiazepin-5-one
PubChem CID102265160
Molecular FormulaC22H19NO3S2
Molecular Weight409.53 g/mol
Exact Mass409.08
IUPAC Name4-(4-methylphenyl)sulfonyl-3-phenyl-2,3-dihydro-1,4-benzothiazepin-5-one
SMILESCc1ccc(S(=O)(=O)N2C(=O)c3ccccc3SCC2c2ccccc2)cc1
InChIInChI=1S/C22H19NO3S2/c1-16-11-13-18(14-12-16)28(25,26)23-20(17-7-3-2-4-8-17)15-27-21-10-6-5-9-19(21)22(23)24/h2-14,20H,15H2,1H3
InChIKeyPLRXDEDDGGDYGF-UHFFFAOYSA-N
XLogP4.67
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-methylphenyl)sulfonyl-3-phenyl-3H-isoindol-1-one
CID 132940992
(2S)-1-(4-methylphenyl)sulfonyl-2-phenyl-2,3-dihydropyridin-6-one
CID 122228868
1-(4-methylphenyl)sulfonyl-2-phenylaziridine
CID 576319
5-methyl-2-(4-methylphenyl)sulfonyl-3-phenyl-3H-isoindol-1-one
CID 132940995
(4S)-3-(4-chlorophenyl)sulfonyl-4-phenyl-1,3-thiazolidine-2-thione
CID 1365840
(2S)-1-(4-methylphenyl)sulfonyl-2-phenylazetidine
CID 16731480
2-(4-methylphenyl)sulfonyl-3-phenyl-1,2-thiazolidine
CID 86224665
(3R,9aS)-1-(4-methylphenyl)sulfonyl-3,4-diphenyl-9,9a-dihydro-3H-benzo[f]indol-2-one
CID 139204816
1-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)-2,3-dihydroquinolin-4-one
CID 10432357
1,3-bis-(4-methylphenyl)sulfonyl-4-phenyl-1,3-diazinane
CID 164682661
(3S)-3-(4-bromophenyl)-2-(4-methylphenyl)sulfonyl-3H-isoindol-1-one
CID 102078400
5-methoxy-2-(4-methylphenyl)sulfonyl-3-phenyl-3H-isoindol-1-one
CID 76517658

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenyl)sulfonyl-3-phenyl-2,3-dihydro-1,4-benzothiazepin-5-one?
The IUPAC name of 4-(4-methylphenyl)sulfonyl-3-phenyl-2,3-dihydro-1,4-benzothiazepin-5-one (CID 102265160) is 4-(4-methylphenyl)sulfonyl-3-phenyl-2,3-dihydro-1,4-benzothiazepin-5-one.
What is the SMILES notation for 4-(4-methylphenyl)sulfonyl-3-phenyl-2,3-dihydro-1,4-benzothiazepin-5-one?
The canonical SMILES for 4-(4-methylphenyl)sulfonyl-3-phenyl-2,3-dihydro-1,4-benzothiazepin-5-one is Cc1ccc(S(=O)(=O)N2C(=O)c3ccccc3SCC2c2ccccc2)cc1.
What is the InChIKey of 4-(4-methylphenyl)sulfonyl-3-phenyl-2,3-dihydro-1,4-benzothiazepin-5-one?
The InChIKey is PLRXDEDDGGDYGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO3S2/c1-16-11-13-18(14-12-16)28(25,26)23-20(17-7-3-2-4-8-17)15-27-21-10-6-5-9-19(21)22(23)24/h2-14,20H,15H2,1H3.
What are the key properties of 4-(4-methylphenyl)sulfonyl-3-phenyl-2,3-dihydro-1,4-benzothiazepin-5-one?
4-(4-methylphenyl)sulfonyl-3-phenyl-2,3-dihydro-1,4-benzothiazepin-5-one has a molecular weight of 409.53 g/mol, XLogP of 4.67, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)sulfonyl-3-phenyl-2,3-dihydro-1,4-benzothiazepin-5-one is sourced from PubChem (CID 102265160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).