2-(4-ethoxybenzoyl)-5-[1-[2-fluoro-4-(sulfamoylamino)phenyl]ethyl]-1H-pyrrole

C21H22FN3O4S — CID 23286042

IUPAC2-(4-ethoxybenzoyl)-5-[1-[2-fluoro-4-(sulfamoylamino)phenyl]ethyl]-1H-pyrrole
SMILESCCOc1ccc(C(=O)c2ccc(C(C)c3ccc(NS(N)(=O)=O)cc3F)[nH]2)cc1
InChIInChI=1S/C21H22FN3O4S/c1-3-29-16-7-4-14(5-8-16)21(26)20-11-10-19(24-20)13(2)17-9-6-15(12-18(17)22)25-30(23,27)28/h4-13,24-25H,3H2,1-2H3,(H2,23,27,28)
InChIKeyZJTPOWSXJHHQQD-UHFFFAOYSA-N
MW431.49 g/mol
LogP3.55
Rot. Bonds8

About 2-(4-ethoxybenzoyl)-5-[1-[2-fluoro-4-(sulfamoylamino)phenyl]ethyl]-1H-pyrrole

2-(4-ethoxybenzoyl)-5-[1-[2-fluoro-4-(sulfamoylamino)phenyl]ethyl]-1H-pyrrole (PubChem CID 23286042) has the molecular formula C21H22FN3O4S and a molecular weight of 431.49 g/mol. Its IUPAC name is 2-(4-ethoxybenzoyl)-5-[1-[2-fluoro-4-(sulfamoylamino)phenyl]ethyl]-1H-pyrrole.

Molecular Properties

Compound Name2-(4-ethoxybenzoyl)-5-[1-[2-fluoro-4-(sulfamoylamino)phenyl]ethyl]-1H-pyrrole
PubChem CID23286042
Molecular FormulaC21H22FN3O4S
Molecular Weight431.49 g/mol
Exact Mass431.13
IUPAC Name2-(4-ethoxybenzoyl)-5-[1-[2-fluoro-4-(sulfamoylamino)phenyl]ethyl]-1H-pyrrole
SMILESCCOc1ccc(C(=O)c2ccc(C(C)c3ccc(NS(N)(=O)=O)cc3F)[nH]2)cc1
InChIInChI=1S/C21H22FN3O4S/c1-3-29-16-7-4-14(5-8-16)21(26)20-11-10-19(24-20)13(2)17-9-6-15(12-18(17)22)25-30(23,27)28/h4-13,24-25H,3H2,1-2H3,(H2,23,27,28)
InChIKeyZJTPOWSXJHHQQD-UHFFFAOYSA-N
XLogP3.55
TPSA114.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[1-[5-(4-bromobenzoyl)-1H-pyrrol-2-yl]ethyl]-3-fluorophenyl]methanesulfonamide
CID 23285798
2-benzoyl-5-[1-[2,3-difluoro-4-(sulfamoylamino)phenyl]ethyl]-1H-pyrrole
CID 70257412
4-ethoxy-N-(3-fluoro-4-methylphenyl)benzamide
CID 2969739
4-amino-N-(4-ethoxyphenyl)-3-fluorobenzamide
CID 62679243
2-[[3-fluoro-4-[1-[4-methyl-5-(4-methylbenzenecarbothioyl)-1H-pyrrol-2-yl]ethyl]phenyl]sulfamoyl]ethyl acetate
CID 23285865
N-(4-ethoxyphenyl)-3,5-difluorobenzamide
CID 8745463
6-(3,4-difluoroanilino)-N-(4-ethoxyphenyl)pyridine-3-carboxamide
CID 109164202
(3-amino-2,6-difluorophenyl)-(4-ethoxyphenyl)methanone
CID 79773002
1,2-diethoxy-4-(sulfamoylamino)benzene
CID 112573189
4-ethoxy-N-(3-fluoro-4-methylphenyl)benzenesulfonamide
CID 2121784
dipropan-2-yl 5-[(4-ethoxyphenyl)sulfonylamino]benzene-1,3-dicarboxylate
CID 22773036
(E)-3-(3,4-difluoroanilino)-1-(4-ethoxyphenyl)prop-2-en-1-one
CID 46858600

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxybenzoyl)-5-[1-[2-fluoro-4-(sulfamoylamino)phenyl]ethyl]-1H-pyrrole?
The IUPAC name of 2-(4-ethoxybenzoyl)-5-[1-[2-fluoro-4-(sulfamoylamino)phenyl]ethyl]-1H-pyrrole (CID 23286042) is 2-(4-ethoxybenzoyl)-5-[1-[2-fluoro-4-(sulfamoylamino)phenyl]ethyl]-1H-pyrrole.
What is the SMILES notation for 2-(4-ethoxybenzoyl)-5-[1-[2-fluoro-4-(sulfamoylamino)phenyl]ethyl]-1H-pyrrole?
The canonical SMILES for 2-(4-ethoxybenzoyl)-5-[1-[2-fluoro-4-(sulfamoylamino)phenyl]ethyl]-1H-pyrrole is CCOc1ccc(C(=O)c2ccc(C(C)c3ccc(NS(N)(=O)=O)cc3F)[nH]2)cc1.
What is the InChIKey of 2-(4-ethoxybenzoyl)-5-[1-[2-fluoro-4-(sulfamoylamino)phenyl]ethyl]-1H-pyrrole?
The InChIKey is ZJTPOWSXJHHQQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O4S/c1-3-29-16-7-4-14(5-8-16)21(26)20-11-10-19(24-20)13(2)17-9-6-15(12-18(17)22)25-30(23,27)28/h4-13,24-25H,3H2,1-2H3,(H2,23,27,28).
What are the key properties of 2-(4-ethoxybenzoyl)-5-[1-[2-fluoro-4-(sulfamoylamino)phenyl]ethyl]-1H-pyrrole?
2-(4-ethoxybenzoyl)-5-[1-[2-fluoro-4-(sulfamoylamino)phenyl]ethyl]-1H-pyrrole has a molecular weight of 431.49 g/mol, XLogP of 3.55, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxybenzoyl)-5-[1-[2-fluoro-4-(sulfamoylamino)phenyl]ethyl]-1H-pyrrole is sourced from PubChem (CID 23286042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).