1-[(3-methoxyphenyl)methyl]-3-[2-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)ethyl]urea

C21H26N6O4S — CID 53110881

IUPAC1-[(3-methoxyphenyl)methyl]-3-[2-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)ethyl]urea
SMILESCOc1cccc(CNC(=O)NCCn2nnc3cc(S(=O)(=O)N4CCCC4)ccc32)c1
InChIInChI=1S/C21H26N6O4S/c1-31-17-6-4-5-16(13-17)15-23-21(28)22-9-12-27-20-8-7-18(14-19(20)24-25-27)32(29,30)26-10-2-3-11-26/h4-8,13-14H,2-3,9-12,15H2,1H3,(H2,22,23,28)
InChIKeyFQERNZURZNJUBD-UHFFFAOYSA-N
MW458.54 g/mol
LogP1.72
Rot. Bonds8

About 1-[(3-methoxyphenyl)methyl]-3-[2-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)ethyl]urea

1-[(3-methoxyphenyl)methyl]-3-[2-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)ethyl]urea (PubChem CID 53110881) has the molecular formula C21H26N6O4S and a molecular weight of 458.54 g/mol. Its IUPAC name is 1-[(3-methoxyphenyl)methyl]-3-[2-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)ethyl]urea.

Molecular Properties

Compound Name1-[(3-methoxyphenyl)methyl]-3-[2-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)ethyl]urea
PubChem CID53110881
Molecular FormulaC21H26N6O4S
Molecular Weight458.54 g/mol
Exact Mass458.17
IUPAC Name1-[(3-methoxyphenyl)methyl]-3-[2-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)ethyl]urea
SMILESCOc1cccc(CNC(=O)NCCn2nnc3cc(S(=O)(=O)N4CCCC4)ccc32)c1
InChIInChI=1S/C21H26N6O4S/c1-31-17-6-4-5-16(13-17)15-23-21(28)22-9-12-27-20-8-7-18(14-19(20)24-25-27)32(29,30)26-10-2-3-11-26/h4-8,13-14H,2-3,9-12,15H2,1H3,(H2,22,23,28)
InChIKeyFQERNZURZNJUBD-UHFFFAOYSA-N
XLogP1.72
TPSA118.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[2-[(3-methoxyphenyl)methylcarbamoylamino]ethyl]-N,N-dimethylbenzotriazole-5-carboxamide
CID 53121044
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-(4-chlorophenyl)-3-[2-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)ethyl]urea
CID 53110852
N-(3-methoxyphenyl)-1-(1-propylbenzotriazol-5-yl)sulfonylpiperidine-4-carboxamide
CID 46330152
3-[5-(azepan-1-ylsulfonyl)indol-1-yl]-N-[(3-methoxyphenyl)methyl]propanamide
CID 46278542
N-[(3-methoxyphenyl)methyl]-4-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 20973692
N-propyl-4-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)butanamide
CID 53077547
1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonyl-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
CID 46330226
1-[(4-piperidin-1-ylsulfonylphenyl)methyl]-3-[(3-propan-2-yloxyphenyl)methyl]urea
CID 55909982
N-(3-pyrrolidin-1-ylpropyl)-3-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)propanamide
CID 53064377
N-ethyl-4-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)butanamide
CID 53077659

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methoxyphenyl)methyl]-3-[2-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)ethyl]urea?
The IUPAC name of 1-[(3-methoxyphenyl)methyl]-3-[2-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)ethyl]urea (CID 53110881) is 1-[(3-methoxyphenyl)methyl]-3-[2-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)ethyl]urea.
What is the SMILES notation for 1-[(3-methoxyphenyl)methyl]-3-[2-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)ethyl]urea?
The canonical SMILES for 1-[(3-methoxyphenyl)methyl]-3-[2-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)ethyl]urea is COc1cccc(CNC(=O)NCCn2nnc3cc(S(=O)(=O)N4CCCC4)ccc32)c1.
What is the InChIKey of 1-[(3-methoxyphenyl)methyl]-3-[2-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)ethyl]urea?
The InChIKey is FQERNZURZNJUBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O4S/c1-31-17-6-4-5-16(13-17)15-23-21(28)22-9-12-27-20-8-7-18(14-19(20)24-25-27)32(29,30)26-10-2-3-11-26/h4-8,13-14H,2-3,9-12,15H2,1H3,(H2,22,23,28).
What are the key properties of 1-[(3-methoxyphenyl)methyl]-3-[2-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)ethyl]urea?
1-[(3-methoxyphenyl)methyl]-3-[2-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)ethyl]urea has a molecular weight of 458.54 g/mol, XLogP of 1.72, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methoxyphenyl)methyl]-3-[2-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)ethyl]urea is sourced from PubChem (CID 53110881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).