3-[(3,4-dichlorophenyl)carbamoyl-sulfanylamino]-4-methoxy-N-phenylbenzamide

C21H17Cl2N3O3S — CID 56984585

IUPAC3-[(3,4-dichlorophenyl)carbamoyl-sulfanylamino]-4-methoxy-N-phenylbenzamide
SMILESCOc1ccc(C(=O)Nc2ccccc2)cc1N(S)C(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H17Cl2N3O3S/c1-29-19-10-7-13(20(27)24-14-5-3-2-4-6-14)11-18(19)26(30)21(28)25-15-8-9-16(22)17(23)12-15/h2-12,30H,1H3,(H,24,27)(H,25,28)
InChIKeyDRAMGPKMPCXYAM-UHFFFAOYSA-N
MW462.36 g/mol
LogP6.14
Rot. Bonds5

About 3-[(3,4-dichlorophenyl)carbamoyl-sulfanylamino]-4-methoxy-N-phenylbenzamide

3-[(3,4-dichlorophenyl)carbamoyl-sulfanylamino]-4-methoxy-N-phenylbenzamide (PubChem CID 56984585) has the molecular formula C21H17Cl2N3O3S and a molecular weight of 462.36 g/mol. Its IUPAC name is 3-[(3,4-dichlorophenyl)carbamoyl-sulfanylamino]-4-methoxy-N-phenylbenzamide.

Molecular Properties

Compound Name3-[(3,4-dichlorophenyl)carbamoyl-sulfanylamino]-4-methoxy-N-phenylbenzamide
PubChem CID56984585
Molecular FormulaC21H17Cl2N3O3S
Molecular Weight462.36 g/mol
Exact Mass461.04
IUPAC Name3-[(3,4-dichlorophenyl)carbamoyl-sulfanylamino]-4-methoxy-N-phenylbenzamide
SMILESCOc1ccc(C(=O)Nc2ccccc2)cc1N(S)C(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H17Cl2N3O3S/c1-29-19-10-7-13(20(27)24-14-5-3-2-4-6-14)11-18(19)26(30)21(28)25-15-8-9-16(22)17(23)12-15/h2-12,30H,1H3,(H,24,27)(H,25,28)
InChIKeyDRAMGPKMPCXYAM-UHFFFAOYSA-N
XLogP6.14
TPSA70.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.36
LogP ≤ 56.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-[(3,5-dichlorophenyl)carbamoyl-sulfanylamino]-4-methoxy-N-phenylbenzamide
CID 57257525
N-(3,4-dichlorophenyl)-3-(dimethylcarbamoylamino)-4-methoxybenzamide
CID 118878026
4-N-(3-chloro-4-methoxyphenyl)-2-N-phenylpyridine-2,4-dicarboxamide
CID 109090928
N-(3,4-dichlorophenyl)-3-methoxy-4-propan-2-yloxybenzamide
CID 2223889
N-(3-chloro-4-methoxyphenyl)-3,4-dimethoxybenzamide
CID 795184
N-(3,4-dichlorophenyl)-4-methoxy-3-sulfamoylbenzamide
CID 36859467
3-[(3,4-dichlorophenyl)sulfonylamino]-4-methoxy-N-phenylbenzamide
CID 18626240
4-methoxy-3-phenoxy-N-phenylbenzamide
CID 18626251
4-(2-anilino-2-oxoethoxy)-N-(3-chloro-4-methoxyphenyl)benzamide
CID 1191645
N-(3-chloro-4-methoxyphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 7934883
3-chloro-4-methoxy-N-(4-methylphenyl)benzamide
CID 2976183
3-chloro-4-methoxy-N-(4-methoxyphenyl)benzamide
CID 44871411

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dichlorophenyl)carbamoyl-sulfanylamino]-4-methoxy-N-phenylbenzamide?
The IUPAC name of 3-[(3,4-dichlorophenyl)carbamoyl-sulfanylamino]-4-methoxy-N-phenylbenzamide (CID 56984585) is 3-[(3,4-dichlorophenyl)carbamoyl-sulfanylamino]-4-methoxy-N-phenylbenzamide.
What is the SMILES notation for 3-[(3,4-dichlorophenyl)carbamoyl-sulfanylamino]-4-methoxy-N-phenylbenzamide?
The canonical SMILES for 3-[(3,4-dichlorophenyl)carbamoyl-sulfanylamino]-4-methoxy-N-phenylbenzamide is COc1ccc(C(=O)Nc2ccccc2)cc1N(S)C(=O)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3-[(3,4-dichlorophenyl)carbamoyl-sulfanylamino]-4-methoxy-N-phenylbenzamide?
The InChIKey is DRAMGPKMPCXYAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2N3O3S/c1-29-19-10-7-13(20(27)24-14-5-3-2-4-6-14)11-18(19)26(30)21(28)25-15-8-9-16(22)17(23)12-15/h2-12,30H,1H3,(H,24,27)(H,25,28).
What are the key properties of 3-[(3,4-dichlorophenyl)carbamoyl-sulfanylamino]-4-methoxy-N-phenylbenzamide?
3-[(3,4-dichlorophenyl)carbamoyl-sulfanylamino]-4-methoxy-N-phenylbenzamide has a molecular weight of 462.36 g/mol, XLogP of 6.14, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dichlorophenyl)carbamoyl-sulfanylamino]-4-methoxy-N-phenylbenzamide is sourced from PubChem (CID 56984585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).