2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[4-[2-[(dimethylamino)methyl]-1H-imidazol-5-yl]-2-fluorophenyl]-2-oxopyrrolidin-3-yl]ethanesulfonamide

C22H25ClFN5O3S2 — CID 91051124

IUPAC2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[4-[2-[(dimethylamino)methyl]-1H-imidazol-5-yl]-2-fluorophenyl]-2-oxopyrrolidin-3-yl]ethanesulfonamide
SMILESCN(C)Cc1ncc(-c2ccc(N3CC[C@H](NS(=O)(=O)CCc4ccc(Cl)s4)C3=O)c(F)c2)[nH]1
InChIInChI=1S/C22H25ClFN5O3S2/c1-28(2)13-21-25-12-18(26-21)14-3-5-19(16(24)11-14)29-9-7-17(22(29)30)27-34(31,32)10-8-15-4-6-20(23)33-15/h3-6,11-12,17,27H,7-10,13H2,1-2H3,(H,25,26)/t17-/m0/s1
InChIKeyPVFUEDSESASOBY-KRWDZBQOSA-N
MW526.06 g/mol
LogP3.26
Rot. Bonds9

About 2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[4-[2-[(dimethylamino)methyl]-1H-imidazol-5-yl]-2-fluorophenyl]-2-oxopyrrolidin-3-yl]ethanesulfonamide

2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[4-[2-[(dimethylamino)methyl]-1H-imidazol-5-yl]-2-fluorophenyl]-2-oxopyrrolidin-3-yl]ethanesulfonamide (PubChem CID 91051124) has the molecular formula C22H25ClFN5O3S2 and a molecular weight of 526.06 g/mol. Its IUPAC name is 2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[4-[2-[(dimethylamino)methyl]-1H-imidazol-5-yl]-2-fluorophenyl]-2-oxopyrrolidin-3-yl]ethanesulfonamide.

Molecular Properties

Compound Name2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[4-[2-[(dimethylamino)methyl]-1H-imidazol-5-yl]-2-fluorophenyl]-2-oxopyrrolidin-3-yl]ethanesulfonamide
PubChem CID91051124
Molecular FormulaC22H25ClFN5O3S2
Molecular Weight526.06 g/mol
Exact Mass525.11
IUPAC Name2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[4-[2-[(dimethylamino)methyl]-1H-imidazol-5-yl]-2-fluorophenyl]-2-oxopyrrolidin-3-yl]ethanesulfonamide
SMILESCN(C)Cc1ncc(-c2ccc(N3CC[C@H](NS(=O)(=O)CCc4ccc(Cl)s4)C3=O)c(F)c2)[nH]1
InChIInChI=1S/C22H25ClFN5O3S2/c1-28(2)13-21-25-12-18(26-21)14-3-5-19(16(24)11-14)29-9-7-17(22(29)30)27-34(31,32)10-8-15-4-6-20(23)33-15/h3-6,11-12,17,27H,7-10,13H2,1-2H3,(H,25,26)/t17-/m0/s1
InChIKeyPVFUEDSESASOBY-KRWDZBQOSA-N
XLogP3.26
TPSA98.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.06
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[4-[2-[(dimethylamino)methyl]-1H-imidazol-5-yl]-2-fluorophenyl]-2-oxopyrrolidin-3-yl]ethanesulfonamide?
The IUPAC name of 2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[4-[2-[(dimethylamino)methyl]-1H-imidazol-5-yl]-2-fluorophenyl]-2-oxopyrrolidin-3-yl]ethanesulfonamide (CID 91051124) is 2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[4-[2-[(dimethylamino)methyl]-1H-imidazol-5-yl]-2-fluorophenyl]-2-oxopyrrolidin-3-yl]ethanesulfonamide.
What is the SMILES notation for 2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[4-[2-[(dimethylamino)methyl]-1H-imidazol-5-yl]-2-fluorophenyl]-2-oxopyrrolidin-3-yl]ethanesulfonamide?
The canonical SMILES for 2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[4-[2-[(dimethylamino)methyl]-1H-imidazol-5-yl]-2-fluorophenyl]-2-oxopyrrolidin-3-yl]ethanesulfonamide is CN(C)Cc1ncc(-c2ccc(N3CC[C@H](NS(=O)(=O)CCc4ccc(Cl)s4)C3=O)c(F)c2)[nH]1.
What is the InChIKey of 2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[4-[2-[(dimethylamino)methyl]-1H-imidazol-5-yl]-2-fluorophenyl]-2-oxopyrrolidin-3-yl]ethanesulfonamide?
The InChIKey is PVFUEDSESASOBY-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H25ClFN5O3S2/c1-28(2)13-21-25-12-18(26-21)14-3-5-19(16(24)11-14)29-9-7-17(22(29)30)27-34(31,32)10-8-15-4-6-20(23)33-15/h3-6,11-12,17,27H,7-10,13H2,1-2H3,(H,25,26)/t17-/m0/s1.
What are the key properties of 2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[4-[2-[(dimethylamino)methyl]-1H-imidazol-5-yl]-2-fluorophenyl]-2-oxopyrrolidin-3-yl]ethanesulfonamide?
2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[4-[2-[(dimethylamino)methyl]-1H-imidazol-5-yl]-2-fluorophenyl]-2-oxopyrrolidin-3-yl]ethanesulfonamide has a molecular weight of 526.06 g/mol, XLogP of 3.26, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[4-[2-[(dimethylamino)methyl]-1H-imidazol-5-yl]-2-fluorophenyl]-2-oxopyrrolidin-3-yl]ethanesulfonamide is sourced from PubChem (CID 91051124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).