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

C19H18ClN5O4S2 — CID 41029740

IUPAC(3S)-3-(carbamoylamino)-3-(4-chlorophenyl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]propanamide
SMILESNC(=O)N[C@@H](CC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C19H18ClN5O4S2/c20-13-3-1-12(2-4-13)16(24-18(21)27)11-17(26)23-14-5-7-15(8-6-14)31(28,29)25-19-22-9-10-30-19/h1-10,16H,11H2,(H,22,25)(H,23,26)(H3,21,24,27)/t16-/m0/s1
InChIKeyOKVAZGWHSPSKBY-INIZCTEOSA-N
MW479.97 g/mol
LogP3.34
Rot. Bonds8

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

(3S)-3-(carbamoylamino)-3-(4-chlorophenyl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]propanamide (PubChem CID 41029740) has the molecular formula C19H18ClN5O4S2 and a molecular weight of 479.97 g/mol. Its IUPAC name is (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]propanamide.

Molecular Properties

Compound Name(3S)-3-(carbamoylamino)-3-(4-chlorophenyl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]propanamide
PubChem CID41029740
Molecular FormulaC19H18ClN5O4S2
Molecular Weight479.97 g/mol
Exact Mass479.05
IUPAC Name(3S)-3-(carbamoylamino)-3-(4-chlorophenyl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]propanamide
SMILESNC(=O)N[C@@H](CC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C19H18ClN5O4S2/c20-13-3-1-12(2-4-13)16(24-18(21)27)11-17(26)23-14-5-7-15(8-6-14)31(28,29)25-19-22-9-10-30-19/h1-10,16H,11H2,(H,22,25)(H,23,26)(H3,21,24,27)/t16-/m0/s1
InChIKeyOKVAZGWHSPSKBY-INIZCTEOSA-N
XLogP3.34
TPSA143.28 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.97
LogP ≤ 53.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

diethyl 2-[(4-chlorophenyl)-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]methyl]propanedioate
CID 166066769
4-chloro-N-[3-oxo-3-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]propyl]benzamide
CID 26289110
3-(4-propan-2-ylphenyl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]propanamide
CID 19221513
2-(4-propan-2-ylphenoxy)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]acetamide
CID 1015546
4-chloro-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamoyl]benzamide
CID 25041464
3-acetamido-3-(4-chlorophenyl)-N-[4-[(4-methylphenyl)sulfonylamino]phenyl]propanamide
CID 55377378
3,3-dimethyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]butanamide
CID 17368902
(2S)-2-(4-chlorophenyl)sulfanyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]propanamide
CID 40964488
2-(4-chloro-2-methylphenoxy)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]acetamide
CID 1291104
(2S)-2-(4-chlorophenyl)sulfanyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]butanamide
CID 94016494
2-(5-chloro-2-methylindol-1-yl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]acetamide
CID 88544020
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]acetamide
CID 2295496

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]propanamide?
The IUPAC name of (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]propanamide (CID 41029740) is (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]propanamide.
What is the SMILES notation for (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]propanamide?
The canonical SMILES for (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]propanamide is NC(=O)N[C@@H](CC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccc(Cl)cc1.
What is the InChIKey of (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]propanamide?
The InChIKey is OKVAZGWHSPSKBY-INIZCTEOSA-N. The full InChI is InChI=1S/C19H18ClN5O4S2/c20-13-3-1-12(2-4-13)16(24-18(21)27)11-17(26)23-14-5-7-15(8-6-14)31(28,29)25-19-22-9-10-30-19/h1-10,16H,11H2,(H,22,25)(H,23,26)(H3,21,24,27)/t16-/m0/s1.
What are the key properties of (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]propanamide?
(3S)-3-(carbamoylamino)-3-(4-chlorophenyl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]propanamide has a molecular weight of 479.97 g/mol, XLogP of 3.34, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]propanamide is sourced from PubChem (CID 41029740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).