N-benzyl-2-chloro-N-(4-chlorophenyl)-5-[3-(5-methylfuran-2-yl)-1,1-dioxo-1,4-thiazinane-4-carbonyl]benzenesulfonamide

C29H26Cl2N2O6S2 — CID 166353225

IUPACN-benzyl-2-chloro-N-(4-chlorophenyl)-5-[3-(5-methylfuran-2-yl)-1,1-dioxo-1,4-thiazinane-4-carbonyl]benzenesulfonamide
SMILESCc1ccc(C2CS(=O)(=O)CCN2C(=O)c2ccc(Cl)c(S(=O)(=O)N(Cc3ccccc3)c3ccc(Cl)cc3)c2)o1
InChIInChI=1S/C29H26Cl2N2O6S2/c1-20-7-14-27(39-20)26-19-40(35,36)16-15-32(26)29(34)22-8-13-25(31)28(17-22)41(37,38)33(18-21-5-3-2-4-6-21)24-11-9-23(30)10-12-24/h2-14,17,26H,15-16,18-19H2,1H3
InChIKeyWYQOUQAAPLTZAF-UHFFFAOYSA-N
MW633.58 g/mol
LogP5.90
Rot. Bonds7

About N-benzyl-2-chloro-N-(4-chlorophenyl)-5-[3-(5-methylfuran-2-yl)-1,1-dioxo-1,4-thiazinane-4-carbonyl]benzenesulfonamide

N-benzyl-2-chloro-N-(4-chlorophenyl)-5-[3-(5-methylfuran-2-yl)-1,1-dioxo-1,4-thiazinane-4-carbonyl]benzenesulfonamide (PubChem CID 166353225) has the molecular formula C29H26Cl2N2O6S2 and a molecular weight of 633.58 g/mol. Its IUPAC name is N-benzyl-2-chloro-N-(4-chlorophenyl)-5-[3-(5-methylfuran-2-yl)-1,1-dioxo-1,4-thiazinane-4-carbonyl]benzenesulfonamide.

Molecular Properties

Compound NameN-benzyl-2-chloro-N-(4-chlorophenyl)-5-[3-(5-methylfuran-2-yl)-1,1-dioxo-1,4-thiazinane-4-carbonyl]benzenesulfonamide
PubChem CID166353225
Molecular FormulaC29H26Cl2N2O6S2
Molecular Weight633.58 g/mol
Exact Mass632.06
IUPAC NameN-benzyl-2-chloro-N-(4-chlorophenyl)-5-[3-(5-methylfuran-2-yl)-1,1-dioxo-1,4-thiazinane-4-carbonyl]benzenesulfonamide
SMILESCc1ccc(C2CS(=O)(=O)CCN2C(=O)c2ccc(Cl)c(S(=O)(=O)N(Cc3ccccc3)c3ccc(Cl)cc3)c2)o1
InChIInChI=1S/C29H26Cl2N2O6S2/c1-20-7-14-27(39-20)26-19-40(35,36)16-15-32(26)29(34)22-8-13-25(31)28(17-22)41(37,38)33(18-21-5-3-2-4-6-21)24-11-9-23(30)10-12-24/h2-14,17,26H,15-16,18-19H2,1H3
InChIKeyWYQOUQAAPLTZAF-UHFFFAOYSA-N
XLogP5.90
TPSA104.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.58
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-benzyl-2-chloro-N-(4-fluorophenyl)-5-[2-(1-methylindol-3-yl)pyrrolidine-1-carbonyl]benzenesulfonamide
CID 166348006
3-[benzyl-(4-fluorophenyl)sulfamoyl]-4-chloro-N,N-dimethylbenzamide
CID 43002771
3-[benzyl-[(3R)-1,1-dioxothiolan-3-yl]sulfamoyl]-4-chlorobenzoic acid
CID 129360450
methyl 4-chloro-3-[(4-chlorophenyl)-(pyridin-3-ylmethyl)sulfamoyl]benzoate
CID 52634255
5-[benzyl-(4-chlorophenyl)sulfamoyl]-2-chloro-N-[5-(3,5-dimethylpiperidine-1-carbonyl)-2-methylphenyl]benzamide
CID 166354622
N-[1-[3-[benzyl-(4-fluorophenyl)sulfamoyl]-4-chlorobenzoyl]piperidin-4-yl]-1-methylpyrrole-2-carboxamide
CID 166345182
(2E,4E)-1-[3-(5-methylfuran-2-yl)-1,1-dioxo-1,4-thiazinan-4-yl]hexa-2,4-dien-1-one
CID 129009112
3-[benzyl-(4-fluorophenyl)sulfamoyl]-4-chloro-N-(pyridin-2-ylmethyl)benzamide
CID 2119625
3-[benzyl-(4-fluorophenyl)sulfamoyl]-4-chloro-N-(1-methoxypropan-2-yl)benzamide
CID 42988884
2-chloro-N-(4-chlorophenyl)-N-methyl-5-(piperidine-1-carbonyl)benzenesulfonamide
CID 2460524
3-[benzyl-(2-chlorophenyl)sulfamoyl]-4-chloro-N-[4-(2,5-dioxopyrrolidin-1-yl)cyclohexyl]benzamide
CID 166345714
N-benzyl-2-chloro-5-[1-(2-chlorophenyl)-7,7-dimethyl-6,8-dihydro-4H-pyrazolo[4,5-c]azepine-5-carbonyl]-N-(4-fluorophenyl)benzenesulfonamide
CID 166347970

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-chloro-N-(4-chlorophenyl)-5-[3-(5-methylfuran-2-yl)-1,1-dioxo-1,4-thiazinane-4-carbonyl]benzenesulfonamide?
The IUPAC name of N-benzyl-2-chloro-N-(4-chlorophenyl)-5-[3-(5-methylfuran-2-yl)-1,1-dioxo-1,4-thiazinane-4-carbonyl]benzenesulfonamide (CID 166353225) is N-benzyl-2-chloro-N-(4-chlorophenyl)-5-[3-(5-methylfuran-2-yl)-1,1-dioxo-1,4-thiazinane-4-carbonyl]benzenesulfonamide.
What is the SMILES notation for N-benzyl-2-chloro-N-(4-chlorophenyl)-5-[3-(5-methylfuran-2-yl)-1,1-dioxo-1,4-thiazinane-4-carbonyl]benzenesulfonamide?
The canonical SMILES for N-benzyl-2-chloro-N-(4-chlorophenyl)-5-[3-(5-methylfuran-2-yl)-1,1-dioxo-1,4-thiazinane-4-carbonyl]benzenesulfonamide is Cc1ccc(C2CS(=O)(=O)CCN2C(=O)c2ccc(Cl)c(S(=O)(=O)N(Cc3ccccc3)c3ccc(Cl)cc3)c2)o1.
What is the InChIKey of N-benzyl-2-chloro-N-(4-chlorophenyl)-5-[3-(5-methylfuran-2-yl)-1,1-dioxo-1,4-thiazinane-4-carbonyl]benzenesulfonamide?
The InChIKey is WYQOUQAAPLTZAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26Cl2N2O6S2/c1-20-7-14-27(39-20)26-19-40(35,36)16-15-32(26)29(34)22-8-13-25(31)28(17-22)41(37,38)33(18-21-5-3-2-4-6-21)24-11-9-23(30)10-12-24/h2-14,17,26H,15-16,18-19H2,1H3.
What are the key properties of N-benzyl-2-chloro-N-(4-chlorophenyl)-5-[3-(5-methylfuran-2-yl)-1,1-dioxo-1,4-thiazinane-4-carbonyl]benzenesulfonamide?
N-benzyl-2-chloro-N-(4-chlorophenyl)-5-[3-(5-methylfuran-2-yl)-1,1-dioxo-1,4-thiazinane-4-carbonyl]benzenesulfonamide has a molecular weight of 633.58 g/mol, XLogP of 5.90, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-chloro-N-(4-chlorophenyl)-5-[3-(5-methylfuran-2-yl)-1,1-dioxo-1,4-thiazinane-4-carbonyl]benzenesulfonamide is sourced from PubChem (CID 166353225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).