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

C21H25N5O3S — CID 53064316

IUPACN-(4-ethylphenyl)-3-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)propanamide
SMILESCCc1ccc(NC(=O)CCn2nnc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1
InChIInChI=1S/C21H25N5O3S/c1-2-16-5-7-17(8-6-16)22-21(27)11-14-26-20-10-9-18(15-19(20)23-24-26)30(28,29)25-12-3-4-13-25/h5-10,15H,2-4,11-14H2,1H3,(H,22,27)
InChIKeyBWDXEXFWKOWWST-UHFFFAOYSA-N
MW427.53 g/mol
LogP2.81
Rot. Bonds7

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

N-(4-ethylphenyl)-3-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)propanamide (PubChem CID 53064316) has the molecular formula C21H25N5O3S and a molecular weight of 427.53 g/mol. Its IUPAC name is N-(4-ethylphenyl)-3-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)propanamide.

Molecular Properties

Compound NameN-(4-ethylphenyl)-3-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)propanamide
PubChem CID53064316
Molecular FormulaC21H25N5O3S
Molecular Weight427.53 g/mol
Exact Mass427.17
IUPAC NameN-(4-ethylphenyl)-3-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)propanamide
SMILESCCc1ccc(NC(=O)CCn2nnc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1
InChIInChI=1S/C21H25N5O3S/c1-2-16-5-7-17(8-6-16)22-21(27)11-14-26-20-10-9-18(15-19(20)23-24-26)30(28,29)25-12-3-4-13-25/h5-10,15H,2-4,11-14H2,1H3,(H,22,27)
InChIKeyBWDXEXFWKOWWST-UHFFFAOYSA-N
XLogP2.81
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-ethylphenyl)-4-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)butanamide
CID 53077608
N-(4-acetylphenyl)-3-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)propanamide
CID 53064379
N-(3-methylphenyl)-3-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)propanamide
CID 53064370
ethyl 3-[3-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)propanoylamino]benzoate
CID 53064394
3-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)-N-(3,4,5-trimethoxyphenyl)propanamide
CID 53064335
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
N-(2-chlorophenyl)-3-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)propanamide
CID 53064382
N-naphthalen-2-yl-4-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)butanamide
CID 53084977
N-ethyl-4-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)butanamide
CID 53077659
N-(3-pyrrolidin-1-ylpropyl)-3-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)propanamide
CID 53064377
N-(3-chloro-4-methoxyphenyl)-4-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)butanamide
CID 53077654

Frequently Asked Questions

What is the IUPAC name of N-(4-ethylphenyl)-3-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)propanamide?
The IUPAC name of N-(4-ethylphenyl)-3-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)propanamide (CID 53064316) is N-(4-ethylphenyl)-3-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)propanamide.
What is the SMILES notation for N-(4-ethylphenyl)-3-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)propanamide?
The canonical SMILES for N-(4-ethylphenyl)-3-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)propanamide is CCc1ccc(NC(=O)CCn2nnc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1.
What is the InChIKey of N-(4-ethylphenyl)-3-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)propanamide?
The InChIKey is BWDXEXFWKOWWST-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O3S/c1-2-16-5-7-17(8-6-16)22-21(27)11-14-26-20-10-9-18(15-19(20)23-24-26)30(28,29)25-12-3-4-13-25/h5-10,15H,2-4,11-14H2,1H3,(H,22,27).
What are the key properties of N-(4-ethylphenyl)-3-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)propanamide?
N-(4-ethylphenyl)-3-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)propanamide has a molecular weight of 427.53 g/mol, XLogP of 2.81, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethylphenyl)-3-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)propanamide is sourced from PubChem (CID 53064316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).