5-chloro-N-[4-(dicyclohexylsulfamoyl)phenyl]-2-[(3-methylphenyl)methylsulfanyl]pyrimidine-4-carboxamide

C31H37ClN4O3S2 — CID 19119538

IUPAC5-chloro-N-[4-(dicyclohexylsulfamoyl)phenyl]-2-[(3-methylphenyl)methylsulfanyl]pyrimidine-4-carboxamide
SMILESCc1cccc(CSc2ncc(Cl)c(C(=O)Nc3ccc(S(=O)(=O)N(C4CCCCC4)C4CCCCC4)cc3)n2)c1
InChIInChI=1S/C31H37ClN4O3S2/c1-22-9-8-10-23(19-22)21-40-31-33-20-28(32)29(35-31)30(37)34-24-15-17-27(18-16-24)41(38,39)36(25-11-4-2-5-12-25)26-13-6-3-7-14-26/h8-10,15-20,25-26H,2-7,11-14,21H2,1H3,(H,34,37)
InChIKeyZADIMVDZJYPMAD-UHFFFAOYSA-N
MW613.25 g/mol
LogP7.64
Rot. Bonds9

About 5-chloro-N-[4-(dicyclohexylsulfamoyl)phenyl]-2-[(3-methylphenyl)methylsulfanyl]pyrimidine-4-carboxamide

5-chloro-N-[4-(dicyclohexylsulfamoyl)phenyl]-2-[(3-methylphenyl)methylsulfanyl]pyrimidine-4-carboxamide (PubChem CID 19119538) has the molecular formula C31H37ClN4O3S2 and a molecular weight of 613.25 g/mol. Its IUPAC name is 5-chloro-N-[4-(dicyclohexylsulfamoyl)phenyl]-2-[(3-methylphenyl)methylsulfanyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[4-(dicyclohexylsulfamoyl)phenyl]-2-[(3-methylphenyl)methylsulfanyl]pyrimidine-4-carboxamide
PubChem CID19119538
Molecular FormulaC31H37ClN4O3S2
Molecular Weight613.25 g/mol
Exact Mass612.20
IUPAC Name5-chloro-N-[4-(dicyclohexylsulfamoyl)phenyl]-2-[(3-methylphenyl)methylsulfanyl]pyrimidine-4-carboxamide
SMILESCc1cccc(CSc2ncc(Cl)c(C(=O)Nc3ccc(S(=O)(=O)N(C4CCCCC4)C4CCCCC4)cc3)n2)c1
InChIInChI=1S/C31H37ClN4O3S2/c1-22-9-8-10-23(19-22)21-40-31-33-20-28(32)29(35-31)30(37)34-24-15-17-27(18-16-24)41(38,39)36(25-11-4-2-5-12-25)26-13-6-3-7-14-26/h8-10,15-20,25-26H,2-7,11-14,21H2,1H3,(H,34,37)
InChIKeyZADIMVDZJYPMAD-UHFFFAOYSA-N
XLogP7.64
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.25
LogP ≤ 57.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-[[5-chloro-2-[(3-methylphenyl)methylsulfanyl]pyrimidine-4-carbonyl]amino]benzoate
CID 19119510
N-[(3aS,7aR)-3-cyano-3a,4,5,6,7,7a-hexahydro-1-benzothiophen-2-yl]-5-chloro-2-[(3-methylphenyl)methylsulfanyl]pyrimidine-4-carboxamide
CID 40872066
5-chloro-N-(6-chloro-1,3-benzothiazol-2-yl)-2-[(3-methylphenyl)methylsulfanyl]pyrimidine-4-carboxamide
CID 19119624
5-chloro-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-2-methylsulfanylpyrimidine-4-carboxamide
CID 2237376
3,5-dichloro-N-[4-(dicyclohexylsulfamoyl)phenyl]-4-propoxybenzamide
CID 18848670
2,3-dichloro-N-[4-[cyclohexyl(methyl)sulfamoyl]phenyl]benzamide
CID 26906917
N-benzyl-5-(4-chlorophenyl)sulfanyl-2-[(3-methylphenyl)methylsulfanyl]pyrimidine-4-carboxamide
CID 35671833
2,4-dichloro-N-[4-[cyclohexyl(methyl)sulfamoyl]phenyl]-5-fluorobenzamide
CID 16563331
2-chloro-N-[4-[cyclohexyl(methyl)sulfamoyl]phenyl]-4-fluorobenzamide
CID 31288662
[2-[[4-(dicyclohexylsulfamoyl)phenyl]carbamoyl]phenyl] acetate
CID 18883681
5-(4-chlorophenyl)sulfanyl-N'-(4-methylbenzoyl)-2-[(3-methylphenyl)methylsulfanyl]pyrimidine-4-carbohydrazide
CID 45155439
5-chloro-N-(3-iodophenyl)-2-methylsulfanylpyrimidine-4-carboxamide
CID 2983334

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[4-(dicyclohexylsulfamoyl)phenyl]-2-[(3-methylphenyl)methylsulfanyl]pyrimidine-4-carboxamide?
The IUPAC name of 5-chloro-N-[4-(dicyclohexylsulfamoyl)phenyl]-2-[(3-methylphenyl)methylsulfanyl]pyrimidine-4-carboxamide (CID 19119538) is 5-chloro-N-[4-(dicyclohexylsulfamoyl)phenyl]-2-[(3-methylphenyl)methylsulfanyl]pyrimidine-4-carboxamide.
What is the SMILES notation for 5-chloro-N-[4-(dicyclohexylsulfamoyl)phenyl]-2-[(3-methylphenyl)methylsulfanyl]pyrimidine-4-carboxamide?
The canonical SMILES for 5-chloro-N-[4-(dicyclohexylsulfamoyl)phenyl]-2-[(3-methylphenyl)methylsulfanyl]pyrimidine-4-carboxamide is Cc1cccc(CSc2ncc(Cl)c(C(=O)Nc3ccc(S(=O)(=O)N(C4CCCCC4)C4CCCCC4)cc3)n2)c1.
What is the InChIKey of 5-chloro-N-[4-(dicyclohexylsulfamoyl)phenyl]-2-[(3-methylphenyl)methylsulfanyl]pyrimidine-4-carboxamide?
The InChIKey is ZADIMVDZJYPMAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37ClN4O3S2/c1-22-9-8-10-23(19-22)21-40-31-33-20-28(32)29(35-31)30(37)34-24-15-17-27(18-16-24)41(38,39)36(25-11-4-2-5-12-25)26-13-6-3-7-14-26/h8-10,15-20,25-26H,2-7,11-14,21H2,1H3,(H,34,37).
What are the key properties of 5-chloro-N-[4-(dicyclohexylsulfamoyl)phenyl]-2-[(3-methylphenyl)methylsulfanyl]pyrimidine-4-carboxamide?
5-chloro-N-[4-(dicyclohexylsulfamoyl)phenyl]-2-[(3-methylphenyl)methylsulfanyl]pyrimidine-4-carboxamide has a molecular weight of 613.25 g/mol, XLogP of 7.64, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[4-(dicyclohexylsulfamoyl)phenyl]-2-[(3-methylphenyl)methylsulfanyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 19119538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).