N-[2,5-dimethoxy-4-[(4-methylphenyl)sulfonylamino]phenyl]benzenecarbothioamide

C22H22N2O4S2 — CID 10718059

IUPACN-[2,5-dimethoxy-4-[(4-methylphenyl)sulfonylamino]phenyl]benzenecarbothioamide
SMILESCOc1cc(NS(=O)(=O)c2ccc(C)cc2)c(OC)cc1NC(=S)c1ccccc1
InChIInChI=1S/C22H22N2O4S2/c1-15-9-11-17(12-10-15)30(25,26)24-19-14-20(27-2)18(13-21(19)28-3)23-22(29)16-7-5-4-6-8-16/h4-14,24H,1-3H3,(H,23,29)
InChIKeySPBSUOIKNYVZDA-UHFFFAOYSA-N
MW442.56 g/mol
LogP4.60
Rot. Bonds7

About N-[2,5-dimethoxy-4-[(4-methylphenyl)sulfonylamino]phenyl]benzenecarbothioamide

N-[2,5-dimethoxy-4-[(4-methylphenyl)sulfonylamino]phenyl]benzenecarbothioamide (PubChem CID 10718059) has the molecular formula C22H22N2O4S2 and a molecular weight of 442.56 g/mol. Its IUPAC name is N-[2,5-dimethoxy-4-[(4-methylphenyl)sulfonylamino]phenyl]benzenecarbothioamide.

Molecular Properties

Compound NameN-[2,5-dimethoxy-4-[(4-methylphenyl)sulfonylamino]phenyl]benzenecarbothioamide
PubChem CID10718059
Molecular FormulaC22H22N2O4S2
Molecular Weight442.56 g/mol
Exact Mass442.10
IUPAC NameN-[2,5-dimethoxy-4-[(4-methylphenyl)sulfonylamino]phenyl]benzenecarbothioamide
SMILESCOc1cc(NS(=O)(=O)c2ccc(C)cc2)c(OC)cc1NC(=S)c1ccccc1
InChIInChI=1S/C22H22N2O4S2/c1-15-9-11-17(12-10-15)30(25,26)24-19-14-20(27-2)18(13-21(19)28-3)23-22(29)16-7-5-4-6-8-16/h4-14,24H,1-3H3,(H,23,29)
InChIKeySPBSUOIKNYVZDA-UHFFFAOYSA-N
XLogP4.60
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-methyl-N-(2,4,5-trimethoxyphenyl)benzenesulfonamide
CID 101056071
N-(2,4,5-trimethoxyphenyl)benzenecarbothioamide
CID 86013134
4-methoxy-3-[(4-methylphenyl)sulfonylamino]benzoic acid
CID 4126284
2-methoxy-6-[(4-methylphenyl)sulfonylamino]benzoic acid
CID 122220864
N-(4-chloro-2,5-dimethoxyphenyl)benzenesulfonamide
CID 710996
1-(2,5-dimethylphenyl)-3-[4-[(2-methoxyphenyl)sulfamoyl]phenyl]thiourea
CID 19679014
N-[2-methoxy-4-[[3-methoxy-4-[(4-methylphenyl)sulfonylamino]phenyl]methyl]phenyl]-4-methylbenzenesulfonamide
CID 1101866
(E)-N-[4-[(2-methoxy-5-methylphenyl)sulfamoyl]phenyl]-3-(4-methoxyphenyl)-2-phenylprop-2-enamide
CID 43881759
N-[2-methoxy-5-[(2-methoxy-5-methylphenyl)sulfamoyl]phenyl]acetamide
CID 7343262
1-[2-methoxy-4-[(2-methoxyphenyl)sulfamoyl]phenyl]-3-methylthiourea
CID 25048446
N-(2,5-dimethoxyphenyl)-2-[(4-methylphenyl)sulfonylamino]benzamide
CID 1289212
N-[4-(dimethylamino)-2-methoxyphenyl]-4-methylbenzenesulfonamide
CID 169371060

Frequently Asked Questions

What is the IUPAC name of N-[2,5-dimethoxy-4-[(4-methylphenyl)sulfonylamino]phenyl]benzenecarbothioamide?
The IUPAC name of N-[2,5-dimethoxy-4-[(4-methylphenyl)sulfonylamino]phenyl]benzenecarbothioamide (CID 10718059) is N-[2,5-dimethoxy-4-[(4-methylphenyl)sulfonylamino]phenyl]benzenecarbothioamide.
What is the SMILES notation for N-[2,5-dimethoxy-4-[(4-methylphenyl)sulfonylamino]phenyl]benzenecarbothioamide?
The canonical SMILES for N-[2,5-dimethoxy-4-[(4-methylphenyl)sulfonylamino]phenyl]benzenecarbothioamide is COc1cc(NS(=O)(=O)c2ccc(C)cc2)c(OC)cc1NC(=S)c1ccccc1.
What is the InChIKey of N-[2,5-dimethoxy-4-[(4-methylphenyl)sulfonylamino]phenyl]benzenecarbothioamide?
The InChIKey is SPBSUOIKNYVZDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4S2/c1-15-9-11-17(12-10-15)30(25,26)24-19-14-20(27-2)18(13-21(19)28-3)23-22(29)16-7-5-4-6-8-16/h4-14,24H,1-3H3,(H,23,29).
What are the key properties of N-[2,5-dimethoxy-4-[(4-methylphenyl)sulfonylamino]phenyl]benzenecarbothioamide?
N-[2,5-dimethoxy-4-[(4-methylphenyl)sulfonylamino]phenyl]benzenecarbothioamide has a molecular weight of 442.56 g/mol, XLogP of 4.60, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,5-dimethoxy-4-[(4-methylphenyl)sulfonylamino]phenyl]benzenecarbothioamide is sourced from PubChem (CID 10718059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).