(2R)-2-(4-chlorophenyl)sulfanyl-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]butanamide

C22H23ClN4O3S2 — CID 94018758

IUPAC(2R)-2-(4-chlorophenyl)sulfanyl-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]butanamide
SMILESCC[C@@H](Sc1ccc(Cl)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1
InChIInChI=1S/C22H23ClN4O3S2/c1-4-20(31-18-9-5-16(23)6-10-18)21(28)26-17-7-11-19(12-8-17)32(29,30)27-22-24-14(2)13-15(3)25-22/h5-13,20H,4H2,1-3H3,(H,26,28)(H,24,25,27)/t20-/m1/s1
InChIKeyBZKXWYIPGGVCQD-HXUWFJFHSA-N
MW491.04 g/mol
LogP5.06
Rot. Bonds8

About (2R)-2-(4-chlorophenyl)sulfanyl-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]butanamide

(2R)-2-(4-chlorophenyl)sulfanyl-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]butanamide (PubChem CID 94018758) has the molecular formula C22H23ClN4O3S2 and a molecular weight of 491.04 g/mol. Its IUPAC name is (2R)-2-(4-chlorophenyl)sulfanyl-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]butanamide.

Molecular Properties

Compound Name(2R)-2-(4-chlorophenyl)sulfanyl-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]butanamide
PubChem CID94018758
Molecular FormulaC22H23ClN4O3S2
Molecular Weight491.04 g/mol
Exact Mass490.09
IUPAC Name(2R)-2-(4-chlorophenyl)sulfanyl-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]butanamide
SMILESCC[C@@H](Sc1ccc(Cl)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1
InChIInChI=1S/C22H23ClN4O3S2/c1-4-20(31-18-9-5-16(23)6-10-18)21(28)26-17-7-11-19(12-8-17)32(29,30)27-22-24-14(2)13-15(3)25-22/h5-13,20H,4H2,1-3H3,(H,26,28)(H,24,25,27)/t20-/m1/s1
InChIKeyBZKXWYIPGGVCQD-HXUWFJFHSA-N
XLogP5.06
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.04
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-N-[4-[(4-chlorophenyl)sulfamoyl]phenyl]-2-(4-chlorophenyl)sulfanylbutanamide
CID 30386688
(2R)-2-(4-chlorophenyl)sulfanyl-N-[4-[(4-methylphenyl)sulfamoyl]phenyl]butanamide
CID 93487348
2-(4-chlorophenyl)sulfanyl-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide
CID 25034798
(2R)-2-(4-chlorophenyl)sulfanyl-N-[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]butanamide
CID 30392462
2-(4-chlorophenyl)sulfanyl-N-[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]butanamide
CID 43905356
(2S)-2-(4-chlorophenyl)sulfanyl-N-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]butanamide
CID 93486492
N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-2-pyrimidin-2-ylsulfanylbutanamide
CID 25043701
(2S)-2-(4-chlorophenyl)sulfanyl-N-[4-(pyridin-3-ylsulfamoyl)phenyl]butanamide
CID 28573679
(2S)-2-(4-chlorophenyl)sulfanyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]butanamide
CID 94016494
2-(4-chlorophenyl)sulfanyl-N-[4-[(2,5-dimethoxyphenyl)sulfamoyl]phenyl]butanamide
CID 43876896
(2R)-2-(4-chloro-N-methylsulfonylanilino)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]butanamide
CID 99644487
N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-2-(4-methylphenyl)sulfanylpropanamide
CID 25045380

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-chlorophenyl)sulfanyl-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]butanamide?
The IUPAC name of (2R)-2-(4-chlorophenyl)sulfanyl-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]butanamide (CID 94018758) is (2R)-2-(4-chlorophenyl)sulfanyl-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]butanamide.
What is the SMILES notation for (2R)-2-(4-chlorophenyl)sulfanyl-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]butanamide?
The canonical SMILES for (2R)-2-(4-chlorophenyl)sulfanyl-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]butanamide is CC[C@@H](Sc1ccc(Cl)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1.
What is the InChIKey of (2R)-2-(4-chlorophenyl)sulfanyl-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]butanamide?
The InChIKey is BZKXWYIPGGVCQD-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H23ClN4O3S2/c1-4-20(31-18-9-5-16(23)6-10-18)21(28)26-17-7-11-19(12-8-17)32(29,30)27-22-24-14(2)13-15(3)25-22/h5-13,20H,4H2,1-3H3,(H,26,28)(H,24,25,27)/t20-/m1/s1.
What are the key properties of (2R)-2-(4-chlorophenyl)sulfanyl-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]butanamide?
(2R)-2-(4-chlorophenyl)sulfanyl-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]butanamide has a molecular weight of 491.04 g/mol, XLogP of 5.06, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-chlorophenyl)sulfanyl-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]butanamide is sourced from PubChem (CID 94018758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).