3-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)-N-(3,4,5-trimethoxyphenyl)propanamide

C22H27N5O6S — CID 53064335

IUPAC3-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)-N-(3,4,5-trimethoxyphenyl)propanamide
SMILESCOc1cc(NC(=O)CCn2nnc3cc(S(=O)(=O)N4CCCC4)ccc32)cc(OC)c1OC
InChIInChI=1S/C22H27N5O6S/c1-31-19-12-15(13-20(32-2)22(19)33-3)23-21(28)8-11-27-18-7-6-16(14-17(18)24-25-27)34(29,30)26-9-4-5-10-26/h6-7,12-14H,4-5,8-11H2,1-3H3,(H,23,28)
InChIKeyRLNYVVVIZHOCMX-UHFFFAOYSA-N
MW489.55 g/mol
LogP2.27
Rot. Bonds9

About 3-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)-N-(3,4,5-trimethoxyphenyl)propanamide

3-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)-N-(3,4,5-trimethoxyphenyl)propanamide (PubChem CID 53064335) has the molecular formula C22H27N5O6S and a molecular weight of 489.55 g/mol. Its IUPAC name is 3-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)-N-(3,4,5-trimethoxyphenyl)propanamide.

Molecular Properties

Compound Name3-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)-N-(3,4,5-trimethoxyphenyl)propanamide
PubChem CID53064335
Molecular FormulaC22H27N5O6S
Molecular Weight489.55 g/mol
Exact Mass489.17
IUPAC Name3-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)-N-(3,4,5-trimethoxyphenyl)propanamide
SMILESCOc1cc(NC(=O)CCn2nnc3cc(S(=O)(=O)N4CCCC4)ccc32)cc(OC)c1OC
InChIInChI=1S/C22H27N5O6S/c1-31-19-12-15(13-20(32-2)22(19)33-3)23-21(28)8-11-27-18-7-6-16(14-17(18)24-25-27)34(29,30)26-9-4-5-10-26/h6-7,12-14H,4-5,8-11H2,1-3H3,(H,23,28)
InChIKeyRLNYVVVIZHOCMX-UHFFFAOYSA-N
XLogP2.27
TPSA124.88 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.55
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-(4-ethylphenyl)-3-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)propanamide
CID 53064316
N-(3-chloro-4-methoxyphenyl)-4-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)butanamide
CID 53077654
N-(3-methylphenyl)-3-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)propanamide
CID 53064370
N-(4-acetylphenyl)-3-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)propanamide
CID 53064379
N-(2-chlorophenyl)-3-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)propanamide
CID 53064382
N-(3-chlorophenyl)-3-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)propanamide
CID 53064383
N-(5-methyl-1,2-oxazol-3-yl)-3-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)propanamide
CID 46320678
ethyl 3-[3-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)propanoylamino]benzoate
CID 53064394
N-(4-ethylphenyl)-4-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)butanamide
CID 53077608
N-(3-pyrrolidin-1-ylpropyl)-3-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)propanamide
CID 53064377
N-(3,4-dimethoxyphenyl)-1-(1-propylbenzotriazol-5-yl)sulfonylpiperidine-4-carboxamide
CID 46330151
N-[(2-chlorophenyl)methyl]-3-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)propanamide
CID 53064385

Frequently Asked Questions

What is the IUPAC name of 3-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)-N-(3,4,5-trimethoxyphenyl)propanamide?
The IUPAC name of 3-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)-N-(3,4,5-trimethoxyphenyl)propanamide (CID 53064335) is 3-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)-N-(3,4,5-trimethoxyphenyl)propanamide.
What is the SMILES notation for 3-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)-N-(3,4,5-trimethoxyphenyl)propanamide?
The canonical SMILES for 3-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)-N-(3,4,5-trimethoxyphenyl)propanamide is COc1cc(NC(=O)CCn2nnc3cc(S(=O)(=O)N4CCCC4)ccc32)cc(OC)c1OC.
What is the InChIKey of 3-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)-N-(3,4,5-trimethoxyphenyl)propanamide?
The InChIKey is RLNYVVVIZHOCMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O6S/c1-31-19-12-15(13-20(32-2)22(19)33-3)23-21(28)8-11-27-18-7-6-16(14-17(18)24-25-27)34(29,30)26-9-4-5-10-26/h6-7,12-14H,4-5,8-11H2,1-3H3,(H,23,28).
What are the key properties of 3-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)-N-(3,4,5-trimethoxyphenyl)propanamide?
3-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)-N-(3,4,5-trimethoxyphenyl)propanamide has a molecular weight of 489.55 g/mol, XLogP of 2.27, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)-N-(3,4,5-trimethoxyphenyl)propanamide is sourced from PubChem (CID 53064335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).