2-(5-chlorothiophen-2-yl)-N-[1-[4-[1-(dimethylamino)ethyl]-2,6-difluorophenyl]-5-oxo-2H-pyrrol-4-yl]propane-1-sulfonamide

C21H24ClF2N3O3S2 — CID 91091347

IUPAC2-(5-chlorothiophen-2-yl)-N-[1-[4-[1-(dimethylamino)ethyl]-2,6-difluorophenyl]-5-oxo-2H-pyrrol-4-yl]propane-1-sulfonamide
SMILESCC(CS(=O)(=O)NC1=CCN(c2c(F)cc(C(C)N(C)C)cc2F)C1=O)c1ccc(Cl)s1
InChIInChI=1S/C21H24ClF2N3O3S2/c1-12(18-5-6-19(22)31-18)11-32(29,30)25-17-7-8-27(21(17)28)20-15(23)9-14(10-16(20)24)13(2)26(3)4/h5-7,9-10,12-13,25H,8,11H2,1-4H3
InChIKeyBKHAMRZHCSIPGU-UHFFFAOYSA-N
MW504.02 g/mol
LogP4.26
Rot. Bonds8

About 2-(5-chlorothiophen-2-yl)-N-[1-[4-[1-(dimethylamino)ethyl]-2,6-difluorophenyl]-5-oxo-2H-pyrrol-4-yl]propane-1-sulfonamide

2-(5-chlorothiophen-2-yl)-N-[1-[4-[1-(dimethylamino)ethyl]-2,6-difluorophenyl]-5-oxo-2H-pyrrol-4-yl]propane-1-sulfonamide (PubChem CID 91091347) has the molecular formula C21H24ClF2N3O3S2 and a molecular weight of 504.02 g/mol. Its IUPAC name is 2-(5-chlorothiophen-2-yl)-N-[1-[4-[1-(dimethylamino)ethyl]-2,6-difluorophenyl]-5-oxo-2H-pyrrol-4-yl]propane-1-sulfonamide.

Molecular Properties

Compound Name2-(5-chlorothiophen-2-yl)-N-[1-[4-[1-(dimethylamino)ethyl]-2,6-difluorophenyl]-5-oxo-2H-pyrrol-4-yl]propane-1-sulfonamide
PubChem CID91091347
Molecular FormulaC21H24ClF2N3O3S2
Molecular Weight504.02 g/mol
Exact Mass503.09
IUPAC Name2-(5-chlorothiophen-2-yl)-N-[1-[4-[1-(dimethylamino)ethyl]-2,6-difluorophenyl]-5-oxo-2H-pyrrol-4-yl]propane-1-sulfonamide
SMILESCC(CS(=O)(=O)NC1=CCN(c2c(F)cc(C(C)N(C)C)cc2F)C1=O)c1ccc(Cl)s1
InChIInChI=1S/C21H24ClF2N3O3S2/c1-12(18-5-6-19(22)31-18)11-32(29,30)25-17-7-8-27(21(17)28)20-15(23)9-14(10-16(20)24)13(2)26(3)4/h5-7,9-10,12-13,25H,8,11H2,1-4H3
InChIKeyBKHAMRZHCSIPGU-UHFFFAOYSA-N
XLogP4.26
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.02
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-[2-(5-chlorothiophen-2-yl)propylsulfonylamino]-5-oxo-2H-pyrrol-1-yl]-3-fluoro-N,N-dimethylbenzamide
CID 91506939
2-(5-chlorothiophen-2-yl)-N-[1-[4-[1-(dimethylamino)propyl]-2-fluorophenyl]-5-oxo-2H-pyrrol-4-yl]ethanesulfonamide
CID 91035988
N-[1-[4-(1-aminoethyl)-2-fluorophenyl]-5-oxo-2H-pyrrol-4-yl]-2-(5-chlorothiophen-2-yl)ethanesulfonamide
CID 90757330
2-(5-chlorothiophen-2-yl)-N-[1-[(2S,3S)-3-methyl-1-morpholin-4-yl-1-oxopentan-2-yl]-5-oxo-2H-pyrrol-4-yl]propane-1-sulfonamide
CID 90946496
(E)-2-(5-chlorothiophen-2-yl)-N-[1-[4-[1-(dimethylamino)ethyl]-2,6-difluorophenyl]-2-oxopyrrolidin-3-yl]prop-1-ene-1-sulfonamide
CID 21114283
4-[4-[2-(5-chlorothiophen-2-yl)ethylsulfonylamino]-5-oxo-2H-pyrrol-1-yl]-3-fluorobenzamide
CID 91171182
4-[4-[2-(5-chlorothiophen-2-yl)ethylsulfonylamino]-5-oxo-2H-pyrrol-1-yl]-3-fluoro-N-(3-hydroxypropyl)-N-methylbenzamide
CID 91611479
4-[4-[2-(5-chlorothiophen-2-yl)ethylsulfonylamino]-5-oxo-2H-pyrrol-1-yl]-3-fluoro-N-methyl-N-prop-2-enylbenzamide
CID 91467555
4-[4-[2-(5-chlorothiophen-2-yl)ethylsulfonylamino]-5-oxo-2H-pyrrol-1-yl]-3-fluoro-N-methyl-N-(pyridin-4-ylmethyl)benzamide
CID 90768475
[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonyl-[1-[4-[1-(dimethylamino)ethyl]-2-fluorophenyl]-2-oxopyrrolidin-3-yl]amino] formate
CID 87827556
3-amino-N-[1-(5-chlorothiophen-2-yl)ethyl]-4-fluorobenzenesulfonamide
CID 61468700
2-(5-chlorothiophen-2-yl)-N-[1-[2-fluoro-4-[1-[2-hydroxyethyl(methyl)amino]ethyl]phenyl]-2-oxopyrrolidin-3-yl]ethenesulfonamide
CID 69422724

Frequently Asked Questions

What is the IUPAC name of 2-(5-chlorothiophen-2-yl)-N-[1-[4-[1-(dimethylamino)ethyl]-2,6-difluorophenyl]-5-oxo-2H-pyrrol-4-yl]propane-1-sulfonamide?
The IUPAC name of 2-(5-chlorothiophen-2-yl)-N-[1-[4-[1-(dimethylamino)ethyl]-2,6-difluorophenyl]-5-oxo-2H-pyrrol-4-yl]propane-1-sulfonamide (CID 91091347) is 2-(5-chlorothiophen-2-yl)-N-[1-[4-[1-(dimethylamino)ethyl]-2,6-difluorophenyl]-5-oxo-2H-pyrrol-4-yl]propane-1-sulfonamide.
What is the SMILES notation for 2-(5-chlorothiophen-2-yl)-N-[1-[4-[1-(dimethylamino)ethyl]-2,6-difluorophenyl]-5-oxo-2H-pyrrol-4-yl]propane-1-sulfonamide?
The canonical SMILES for 2-(5-chlorothiophen-2-yl)-N-[1-[4-[1-(dimethylamino)ethyl]-2,6-difluorophenyl]-5-oxo-2H-pyrrol-4-yl]propane-1-sulfonamide is CC(CS(=O)(=O)NC1=CCN(c2c(F)cc(C(C)N(C)C)cc2F)C1=O)c1ccc(Cl)s1.
What is the InChIKey of 2-(5-chlorothiophen-2-yl)-N-[1-[4-[1-(dimethylamino)ethyl]-2,6-difluorophenyl]-5-oxo-2H-pyrrol-4-yl]propane-1-sulfonamide?
The InChIKey is BKHAMRZHCSIPGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClF2N3O3S2/c1-12(18-5-6-19(22)31-18)11-32(29,30)25-17-7-8-27(21(17)28)20-15(23)9-14(10-16(20)24)13(2)26(3)4/h5-7,9-10,12-13,25H,8,11H2,1-4H3.
What are the key properties of 2-(5-chlorothiophen-2-yl)-N-[1-[4-[1-(dimethylamino)ethyl]-2,6-difluorophenyl]-5-oxo-2H-pyrrol-4-yl]propane-1-sulfonamide?
2-(5-chlorothiophen-2-yl)-N-[1-[4-[1-(dimethylamino)ethyl]-2,6-difluorophenyl]-5-oxo-2H-pyrrol-4-yl]propane-1-sulfonamide has a molecular weight of 504.02 g/mol, XLogP of 4.26, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chlorothiophen-2-yl)-N-[1-[4-[1-(dimethylamino)ethyl]-2,6-difluorophenyl]-5-oxo-2H-pyrrol-4-yl]propane-1-sulfonamide is sourced from PubChem (CID 91091347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).