N-(2-oxochromen-6-yl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide

C22H22N2O5S — CID 55978174

IUPACN-(2-oxochromen-6-yl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
SMILESO=C(CCc1ccc(S(=O)(=O)N2CCCC2)cc1)Nc1ccc2oc(=O)ccc2c1
InChIInChI=1S/C22H22N2O5S/c25-21(23-18-7-10-20-17(15-18)6-12-22(26)29-20)11-5-16-3-8-19(9-4-16)30(27,28)24-13-1-2-14-24/h3-4,6-10,12,15H,1-2,5,11,13-14H2,(H,23,25)
InChIKeyBGDWAYMMWDVMNI-UHFFFAOYSA-N
MW426.49 g/mol
LogP3.15
Rot. Bonds6

About N-(2-oxochromen-6-yl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide

N-(2-oxochromen-6-yl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide (PubChem CID 55978174) has the molecular formula C22H22N2O5S and a molecular weight of 426.49 g/mol. Its IUPAC name is N-(2-oxochromen-6-yl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide.

Molecular Properties

Compound NameN-(2-oxochromen-6-yl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
PubChem CID55978174
Molecular FormulaC22H22N2O5S
Molecular Weight426.49 g/mol
Exact Mass426.12
IUPAC NameN-(2-oxochromen-6-yl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
SMILESO=C(CCc1ccc(S(=O)(=O)N2CCCC2)cc1)Nc1ccc2oc(=O)ccc2c1
InChIInChI=1S/C22H22N2O5S/c25-21(23-18-7-10-20-17(15-18)6-12-22(26)29-20)11-5-16-3-8-19(9-4-16)30(27,28)24-13-1-2-14-24/h3-4,6-10,12,15H,1-2,5,11,13-14H2,(H,23,25)
InChIKeyBGDWAYMMWDVMNI-UHFFFAOYSA-N
XLogP3.15
TPSA96.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(1,3-benzodioxol-5-yl)propanamide
CID 17473344
N-pyridin-4-yl-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 27700420
N-(3-acetylphenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 9244621
3-(4-propan-2-ylphenyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 55771343
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 24554821
3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]propanamide
CID 24684324
N-piperidin-1-yl-3-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 9271161
3-(4-piperidin-1-ylsulfonylphenyl)-N-quinolin-3-ylpropanamide
CID 29330338
4-[3-[4-(azepan-1-ylsulfonyl)phenyl]propanoylamino]-N-ethylbenzamide
CID 55802239
N-(6-amino-3-pyridinyl)-3-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 119515432
3-(4-chlorophenyl)-N-(3-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 24554825
3-(4-fluorophenyl)-N-(3-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 30684734

Frequently Asked Questions

What is the IUPAC name of N-(2-oxochromen-6-yl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide?
The IUPAC name of N-(2-oxochromen-6-yl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide (CID 55978174) is N-(2-oxochromen-6-yl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide.
What is the SMILES notation for N-(2-oxochromen-6-yl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide?
The canonical SMILES for N-(2-oxochromen-6-yl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide is O=C(CCc1ccc(S(=O)(=O)N2CCCC2)cc1)Nc1ccc2oc(=O)ccc2c1.
What is the InChIKey of N-(2-oxochromen-6-yl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide?
The InChIKey is BGDWAYMMWDVMNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O5S/c25-21(23-18-7-10-20-17(15-18)6-12-22(26)29-20)11-5-16-3-8-19(9-4-16)30(27,28)24-13-1-2-14-24/h3-4,6-10,12,15H,1-2,5,11,13-14H2,(H,23,25).
What are the key properties of N-(2-oxochromen-6-yl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide?
N-(2-oxochromen-6-yl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide has a molecular weight of 426.49 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-oxochromen-6-yl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide is sourced from PubChem (CID 55978174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).