1-[4-[benzyl(propan-2-yl)sulfamoyl]phenyl]-3-(1,3-thiazol-5-ylmethyl)urea

C21H24N4O3S2 — CID 135231532

IUPAC1-[4-[benzyl(propan-2-yl)sulfamoyl]phenyl]-3-(1,3-thiazol-5-ylmethyl)urea
SMILESCC(C)N(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=O)NCc2cncs2)cc1
InChIInChI=1S/C21H24N4O3S2/c1-16(2)25(14-17-6-4-3-5-7-17)30(27,28)20-10-8-18(9-11-20)24-21(26)23-13-19-12-22-15-29-19/h3-12,15-16H,13-14H2,1-2H3,(H2,23,24,26)
InChIKeyKLSBQDKGETVPPD-UHFFFAOYSA-N
MW444.58 g/mol
LogP4.06
Rot. Bonds8

About 1-[4-[benzyl(propan-2-yl)sulfamoyl]phenyl]-3-(1,3-thiazol-5-ylmethyl)urea

1-[4-[benzyl(propan-2-yl)sulfamoyl]phenyl]-3-(1,3-thiazol-5-ylmethyl)urea (PubChem CID 135231532) has the molecular formula C21H24N4O3S2 and a molecular weight of 444.58 g/mol. Its IUPAC name is 1-[4-[benzyl(propan-2-yl)sulfamoyl]phenyl]-3-(1,3-thiazol-5-ylmethyl)urea.

Molecular Properties

Compound Name1-[4-[benzyl(propan-2-yl)sulfamoyl]phenyl]-3-(1,3-thiazol-5-ylmethyl)urea
PubChem CID135231532
Molecular FormulaC21H24N4O3S2
Molecular Weight444.58 g/mol
Exact Mass444.13
IUPAC Name1-[4-[benzyl(propan-2-yl)sulfamoyl]phenyl]-3-(1,3-thiazol-5-ylmethyl)urea
SMILESCC(C)N(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=O)NCc2cncs2)cc1
InChIInChI=1S/C21H24N4O3S2/c1-16(2)25(14-17-6-4-3-5-7-17)30(27,28)20-10-8-18(9-11-20)24-21(26)23-13-19-12-22-15-29-19/h3-12,15-16H,13-14H2,1-2H3,(H2,23,24,26)
InChIKeyKLSBQDKGETVPPD-UHFFFAOYSA-N
XLogP4.06
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[benzyl(propan-2-yl)sulfamoyl]phenyl]-3-(1,3-thiazol-5-ylmethyl)urea?
The IUPAC name of 1-[4-[benzyl(propan-2-yl)sulfamoyl]phenyl]-3-(1,3-thiazol-5-ylmethyl)urea (CID 135231532) is 1-[4-[benzyl(propan-2-yl)sulfamoyl]phenyl]-3-(1,3-thiazol-5-ylmethyl)urea.
What is the SMILES notation for 1-[4-[benzyl(propan-2-yl)sulfamoyl]phenyl]-3-(1,3-thiazol-5-ylmethyl)urea?
The canonical SMILES for 1-[4-[benzyl(propan-2-yl)sulfamoyl]phenyl]-3-(1,3-thiazol-5-ylmethyl)urea is CC(C)N(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=O)NCc2cncs2)cc1.
What is the InChIKey of 1-[4-[benzyl(propan-2-yl)sulfamoyl]phenyl]-3-(1,3-thiazol-5-ylmethyl)urea?
The InChIKey is KLSBQDKGETVPPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3S2/c1-16(2)25(14-17-6-4-3-5-7-17)30(27,28)20-10-8-18(9-11-20)24-21(26)23-13-19-12-22-15-29-19/h3-12,15-16H,13-14H2,1-2H3,(H2,23,24,26).
What are the key properties of 1-[4-[benzyl(propan-2-yl)sulfamoyl]phenyl]-3-(1,3-thiazol-5-ylmethyl)urea?
1-[4-[benzyl(propan-2-yl)sulfamoyl]phenyl]-3-(1,3-thiazol-5-ylmethyl)urea has a molecular weight of 444.58 g/mol, XLogP of 4.06, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[benzyl(propan-2-yl)sulfamoyl]phenyl]-3-(1,3-thiazol-5-ylmethyl)urea is sourced from PubChem (CID 135231532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).