N-benzhydryl-1-ethyl-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carboxamide

C30H26N2O3S — CID 28592242

IUPACN-benzhydryl-1-ethyl-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carboxamide
SMILESCCN1c2ccccc2C(c2ccccc2)=C(C(=O)NC(c2ccccc2)c2ccccc2)S1(=O)=O
InChIInChI=1S/C30H26N2O3S/c1-2-32-26-21-13-12-20-25(26)27(22-14-6-3-7-15-22)29(36(32,34)35)30(33)31-28(23-16-8-4-9-17-23)24-18-10-5-11-19-24/h3-21,28H,2H2,1H3,(H,31,33)
InChIKeySWAFLQNSHXZLNY-UHFFFAOYSA-N
MW494.62 g/mol
LogP5.52
Rot. Bonds6

About N-benzhydryl-1-ethyl-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carboxamide

N-benzhydryl-1-ethyl-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carboxamide (PubChem CID 28592242) has the molecular formula C30H26N2O3S and a molecular weight of 494.62 g/mol. Its IUPAC name is N-benzhydryl-1-ethyl-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carboxamide.

Molecular Properties

Compound NameN-benzhydryl-1-ethyl-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carboxamide
PubChem CID28592242
Molecular FormulaC30H26N2O3S
Molecular Weight494.62 g/mol
Exact Mass494.17
IUPAC NameN-benzhydryl-1-ethyl-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carboxamide
SMILESCCN1c2ccccc2C(c2ccccc2)=C(C(=O)NC(c2ccccc2)c2ccccc2)S1(=O)=O
InChIInChI=1S/C30H26N2O3S/c1-2-32-26-21-13-12-20-25(26)27(22-14-6-3-7-15-22)29(36(32,34)35)30(33)31-28(23-16-8-4-9-17-23)24-18-10-5-11-19-24/h3-21,28H,2H2,1H3,(H,31,33)
InChIKeySWAFLQNSHXZLNY-UHFFFAOYSA-N
XLogP5.52
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.62
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-carbamoylphenyl)-1-ethyl-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carboxamide
CID 28592245
N-(2,6-diethylphenyl)-2,2-dioxo-4-phenyl-1-prop-2-enyl-2λ6,1-benzothiazine-3-carboxamide
CID 28592315
1-methyl-2,2-dioxo-N,4-diphenyl-2λ6,1-benzothiazine-3-carboxamide
CID 28592084
N-(4-ethoxyphenyl)-2,2-dioxo-4-phenyl-1-prop-2-enyl-2λ6,1-benzothiazine-3-carboxamide
CID 28592290
6-chloro-1-ethyl-N-(2-methyl-6-propan-2-ylphenyl)-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carboxamide
CID 28592504
2,2-dioxo-N-(2-phenoxyphenyl)-4-phenyl-1-prop-2-enyl-2λ6,1-benzothiazine-3-carboxamide
CID 28592330
2-ethyl-N-[(4-methylphenyl)-phenylmethyl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide
CID 60527140
ethyl 2-[(1-methyl-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carbonyl)amino]benzoate
CID 28592107
6-chloro-N-(2-chlorophenyl)-2,2-dioxo-4-phenyl-1-prop-2-enyl-2λ6,1-benzothiazine-3-carboxamide
CID 28592546
N-[(1,1-dioxo-3,4-diphenyl-2,1lambda6-benzoxathiin-7-yl)-phenylmethyl]benzamide
CID 10984420
1-benzhydryl-3-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-4-ium-3-yl)urea
CID 142255119
N-benzhydryl-2-iodobenzamide
CID 2255693

Frequently Asked Questions

What is the IUPAC name of N-benzhydryl-1-ethyl-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carboxamide?
The IUPAC name of N-benzhydryl-1-ethyl-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carboxamide (CID 28592242) is N-benzhydryl-1-ethyl-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carboxamide.
What is the SMILES notation for N-benzhydryl-1-ethyl-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carboxamide?
The canonical SMILES for N-benzhydryl-1-ethyl-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carboxamide is CCN1c2ccccc2C(c2ccccc2)=C(C(=O)NC(c2ccccc2)c2ccccc2)S1(=O)=O.
What is the InChIKey of N-benzhydryl-1-ethyl-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carboxamide?
The InChIKey is SWAFLQNSHXZLNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N2O3S/c1-2-32-26-21-13-12-20-25(26)27(22-14-6-3-7-15-22)29(36(32,34)35)30(33)31-28(23-16-8-4-9-17-23)24-18-10-5-11-19-24/h3-21,28H,2H2,1H3,(H,31,33).
What are the key properties of N-benzhydryl-1-ethyl-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carboxamide?
N-benzhydryl-1-ethyl-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carboxamide has a molecular weight of 494.62 g/mol, XLogP of 5.52, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzhydryl-1-ethyl-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carboxamide is sourced from PubChem (CID 28592242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).