6-bromo-2-oxo-N-(4-pyrrolidin-1-ylsulfonylphenyl)chromene-3-carboxamide

C20H17BrN2O5S — CID 16645643

IUPAC6-bromo-2-oxo-N-(4-pyrrolidin-1-ylsulfonylphenyl)chromene-3-carboxamide
SMILESO=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1cc2cc(Br)ccc2oc1=O
InChIInChI=1S/C20H17BrN2O5S/c21-14-3-8-18-13(11-14)12-17(20(25)28-18)19(24)22-15-4-6-16(7-5-15)29(26,27)23-9-1-2-10-23/h3-8,11-12H,1-2,9-10H2,(H,22,24)
InChIKeyIZNGTWFPJSPZSW-UHFFFAOYSA-N
MW477.34 g/mol
LogP3.59
Rot. Bonds4

About 6-bromo-2-oxo-N-(4-pyrrolidin-1-ylsulfonylphenyl)chromene-3-carboxamide

6-bromo-2-oxo-N-(4-pyrrolidin-1-ylsulfonylphenyl)chromene-3-carboxamide (PubChem CID 16645643) has the molecular formula C20H17BrN2O5S and a molecular weight of 477.34 g/mol. Its IUPAC name is 6-bromo-2-oxo-N-(4-pyrrolidin-1-ylsulfonylphenyl)chromene-3-carboxamide.

Molecular Properties

Compound Name6-bromo-2-oxo-N-(4-pyrrolidin-1-ylsulfonylphenyl)chromene-3-carboxamide
PubChem CID16645643
Molecular FormulaC20H17BrN2O5S
Molecular Weight477.34 g/mol
Exact Mass476.00
IUPAC Name6-bromo-2-oxo-N-(4-pyrrolidin-1-ylsulfonylphenyl)chromene-3-carboxamide
SMILESO=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1cc2cc(Br)ccc2oc1=O
InChIInChI=1S/C20H17BrN2O5S/c21-14-3-8-18-13(11-14)12-17(20(25)28-18)19(24)22-15-4-6-16(7-5-15)29(26,27)23-9-1-2-10-23/h3-8,11-12H,1-2,9-10H2,(H,22,24)
InChIKeyIZNGTWFPJSPZSW-UHFFFAOYSA-N
XLogP3.59
TPSA96.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.34
LogP ≤ 53.59
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

6-bromo-2-oxo-N-phenylchromene-3-carboxamide
CID 747661
N-[3-(azepan-1-ylsulfonyl)phenyl]-2-oxochromene-3-carboxamide
CID 3566147
6-bromo-N-[4-[(4-nitrophenyl)diazenyl]phenyl]-2-oxochromene-3-carboxamide
CID 21240129
5-bromo-2-(2-methylpropoxy)-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 17050773
N-(4-piperidin-1-ylsulfonylphenyl)-1-benzofuran-2-carboxamide
CID 6459741
N-[4-(azepan-1-ylsulfonyl)phenyl]-1-benzofuran-2-carboxamide
CID 9362905
N-(4-bromophenyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 46385831
5-bromo-2-[(6-bromo-2-oxochromene-3-carbonyl)amino]benzoate
CID 6989800
5-chloro-N-(4-pyrrolidin-1-ylsulfonylphenyl)furan-2-carboxamide
CID 17431155
2-bromo-N-(4-chlorophenyl)-5-pyrrolidin-1-ylsulfonylbenzamide
CID 26087511
N-(3-methoxy-4-piperidin-1-ylsulfonylphenyl)-2-oxochromene-3-carboxamide
CID 23969465
2,4,5-trimethyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 100709394

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-oxo-N-(4-pyrrolidin-1-ylsulfonylphenyl)chromene-3-carboxamide?
The IUPAC name of 6-bromo-2-oxo-N-(4-pyrrolidin-1-ylsulfonylphenyl)chromene-3-carboxamide (CID 16645643) is 6-bromo-2-oxo-N-(4-pyrrolidin-1-ylsulfonylphenyl)chromene-3-carboxamide.
What is the SMILES notation for 6-bromo-2-oxo-N-(4-pyrrolidin-1-ylsulfonylphenyl)chromene-3-carboxamide?
The canonical SMILES for 6-bromo-2-oxo-N-(4-pyrrolidin-1-ylsulfonylphenyl)chromene-3-carboxamide is O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1cc2cc(Br)ccc2oc1=O.
What is the InChIKey of 6-bromo-2-oxo-N-(4-pyrrolidin-1-ylsulfonylphenyl)chromene-3-carboxamide?
The InChIKey is IZNGTWFPJSPZSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrN2O5S/c21-14-3-8-18-13(11-14)12-17(20(25)28-18)19(24)22-15-4-6-16(7-5-15)29(26,27)23-9-1-2-10-23/h3-8,11-12H,1-2,9-10H2,(H,22,24).
What are the key properties of 6-bromo-2-oxo-N-(4-pyrrolidin-1-ylsulfonylphenyl)chromene-3-carboxamide?
6-bromo-2-oxo-N-(4-pyrrolidin-1-ylsulfonylphenyl)chromene-3-carboxamide has a molecular weight of 477.34 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-oxo-N-(4-pyrrolidin-1-ylsulfonylphenyl)chromene-3-carboxamide is sourced from PubChem (CID 16645643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).