(2S)-2-(4-chlorophenyl)sulfanyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]propanamide

C18H16ClN3O3S3 — CID 40964488

IUPAC(2S)-2-(4-chlorophenyl)sulfanyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]propanamide
SMILESC[C@H](Sc1ccc(Cl)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1
InChIInChI=1S/C18H16ClN3O3S3/c1-12(27-15-6-2-13(19)3-7-15)17(23)21-14-4-8-16(9-5-14)28(24,25)22-18-20-10-11-26-18/h2-12H,1H3,(H,20,22)(H,21,23)/t12-/m0/s1
InChIKeyZSEFNSODTGOYOO-LBPRGKRZSA-N
MW454.00 g/mol
LogP4.72
Rot. Bonds7

About (2S)-2-(4-chlorophenyl)sulfanyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]propanamide

(2S)-2-(4-chlorophenyl)sulfanyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]propanamide (PubChem CID 40964488) has the molecular formula C18H16ClN3O3S3 and a molecular weight of 454.00 g/mol. Its IUPAC name is (2S)-2-(4-chlorophenyl)sulfanyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]propanamide.

Molecular Properties

Compound Name(2S)-2-(4-chlorophenyl)sulfanyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]propanamide
PubChem CID40964488
Molecular FormulaC18H16ClN3O3S3
Molecular Weight454.00 g/mol
Exact Mass453.00
IUPAC Name(2S)-2-(4-chlorophenyl)sulfanyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]propanamide
SMILESC[C@H](Sc1ccc(Cl)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1
InChIInChI=1S/C18H16ClN3O3S3/c1-12(27-15-6-2-13(19)3-7-15)17(23)21-14-4-8-16(9-5-14)28(24,25)22-18-20-10-11-26-18/h2-12H,1H3,(H,20,22)(H,21,23)/t12-/m0/s1
InChIKeyZSEFNSODTGOYOO-LBPRGKRZSA-N
XLogP4.72
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.00
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-(4-methoxyphenyl)sulfanyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]propanamide
CID 93486819
(2S)-2-(4-chlorophenyl)sulfanyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]butanamide
CID 94016494
N-[4-(acetylsulfamoyl)phenyl]-2-(4-chlorophenyl)sulfanylpropanamide
CID 25034802
2-(4-chlorophenyl)sulfanyl-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide
CID 25034798
2-(4-chlorophenyl)sulfanyl-N-[4-(pyridin-3-ylsulfamoyl)phenyl]propanamide
CID 43908489
(2S)-2-methyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]butanamide
CID 783874
ethane;4-hydroxy-2-methyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]butanamide
CID 90981855
4-chloro-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamoyl]benzamide
CID 25041464
3-(4-chloropyrazol-1-yl)-2-methyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]propanamide
CID 19570318
(2S)-2-(4-chlorophenyl)sulfanyl-N-pyridin-4-ylpropanamide
CID 42561657
(2R)-2-(4-methylphenyl)sulfanyl-N-(1,3-thiazol-2-yl)propanamide
CID 2232967
N-(5-chloro-2-pyridinyl)-2-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfanylpropanamide
CID 23095622

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-chlorophenyl)sulfanyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]propanamide?
The IUPAC name of (2S)-2-(4-chlorophenyl)sulfanyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]propanamide (CID 40964488) is (2S)-2-(4-chlorophenyl)sulfanyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]propanamide.
What is the SMILES notation for (2S)-2-(4-chlorophenyl)sulfanyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]propanamide?
The canonical SMILES for (2S)-2-(4-chlorophenyl)sulfanyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]propanamide is C[C@H](Sc1ccc(Cl)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1.
What is the InChIKey of (2S)-2-(4-chlorophenyl)sulfanyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]propanamide?
The InChIKey is ZSEFNSODTGOYOO-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H16ClN3O3S3/c1-12(27-15-6-2-13(19)3-7-15)17(23)21-14-4-8-16(9-5-14)28(24,25)22-18-20-10-11-26-18/h2-12H,1H3,(H,20,22)(H,21,23)/t12-/m0/s1.
What are the key properties of (2S)-2-(4-chlorophenyl)sulfanyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]propanamide?
(2S)-2-(4-chlorophenyl)sulfanyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]propanamide has a molecular weight of 454.00 g/mol, XLogP of 4.72, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-chlorophenyl)sulfanyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]propanamide is sourced from PubChem (CID 40964488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).