1-(4-chlorophenyl)-3-[2-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)ethyl]urea

C19H21ClN6O3S — CID 53110852

IUPAC1-(4-chlorophenyl)-3-[2-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)ethyl]urea
SMILESO=C(NCCn1nnc2cc(S(=O)(=O)N3CCCC3)ccc21)Nc1ccc(Cl)cc1
InChIInChI=1S/C19H21ClN6O3S/c20-14-3-5-15(6-4-14)22-19(27)21-9-12-26-18-8-7-16(13-17(18)23-24-26)30(28,29)25-10-1-2-11-25/h3-8,13H,1-2,9-12H2,(H2,21,22,27)
InChIKeyNGJKLFGZJSSMDB-UHFFFAOYSA-N
MW448.94 g/mol
LogP2.69
Rot. Bonds6

About 1-(4-chlorophenyl)-3-[2-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)ethyl]urea

1-(4-chlorophenyl)-3-[2-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)ethyl]urea (PubChem CID 53110852) has the molecular formula C19H21ClN6O3S and a molecular weight of 448.94 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[2-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)ethyl]urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[2-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)ethyl]urea
PubChem CID53110852
Molecular FormulaC19H21ClN6O3S
Molecular Weight448.94 g/mol
Exact Mass448.11
IUPAC Name1-(4-chlorophenyl)-3-[2-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)ethyl]urea
SMILESO=C(NCCn1nnc2cc(S(=O)(=O)N3CCCC3)ccc21)Nc1ccc(Cl)cc1
InChIInChI=1S/C19H21ClN6O3S/c20-14-3-5-15(6-4-14)22-19(27)21-9-12-26-18-8-7-16(13-17(18)23-24-26)30(28,29)25-10-1-2-11-25/h3-8,13H,1-2,9-12H2,(H2,21,22,27)
InChIKeyNGJKLFGZJSSMDB-UHFFFAOYSA-N
XLogP2.69
TPSA109.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.94
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2-chlorophenyl)-3-[2-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)ethyl]urea
CID 53110849
dimethyl 2-[2-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)ethylcarbamoylamino]benzene-1,4-dicarboxylate
CID 53084988
1-(3-chloro-4-fluorophenyl)-3-[2-[5-(dimethylsulfamoyl)benzotriazol-1-yl]ethyl]urea
CID 53110907
N-(3-chlorophenyl)-3-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)propanamide
CID 53064383
N-(4-ethylphenyl)-3-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)propanamide
CID 53064316
N-(4-acetylphenyl)-3-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)propanamide
CID 53064379
N-[(2-chlorophenyl)methyl]-3-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)propanamide
CID 53064385
1-[(3-methoxyphenyl)methyl]-3-[2-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)ethyl]urea
CID 53110881
N-(2-chlorophenyl)-3-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)propanamide
CID 53064382
1-(4-methylphenyl)-3-[2-[5-(propan-2-ylsulfamoyl)benzotriazol-1-yl]ethyl]urea
CID 53110985
(2S)-N-(4-chlorophenyl)-1-(1-propylbenzotriazol-5-yl)sulfonylpiperidine-2-carboxamide
CID 92890332
N-(3-pyrrolidin-1-ylpropyl)-3-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)propanamide
CID 53064377

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[2-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)ethyl]urea?
The IUPAC name of 1-(4-chlorophenyl)-3-[2-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)ethyl]urea (CID 53110852) is 1-(4-chlorophenyl)-3-[2-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)ethyl]urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[2-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)ethyl]urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[2-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)ethyl]urea is O=C(NCCn1nnc2cc(S(=O)(=O)N3CCCC3)ccc21)Nc1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[2-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)ethyl]urea?
The InChIKey is NGJKLFGZJSSMDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN6O3S/c20-14-3-5-15(6-4-14)22-19(27)21-9-12-26-18-8-7-16(13-17(18)23-24-26)30(28,29)25-10-1-2-11-25/h3-8,13H,1-2,9-12H2,(H2,21,22,27).
What are the key properties of 1-(4-chlorophenyl)-3-[2-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)ethyl]urea?
1-(4-chlorophenyl)-3-[2-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)ethyl]urea has a molecular weight of 448.94 g/mol, XLogP of 2.69, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[2-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)ethyl]urea is sourced from PubChem (CID 53110852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).