4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)prop-1-enyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluoro-N,N-dimethylbenzamide

C20H21ClFN3O4S2 — CID 11698765

IUPAC4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)prop-1-enyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluoro-N,N-dimethylbenzamide
SMILESC/C(=C\S(=O)(=O)N[C@H]1CCN(c2ccc(C(=O)N(C)C)cc2F)C1=O)c1ccc(Cl)s1
InChIInChI=1S/C20H21ClFN3O4S2/c1-12(17-6-7-18(21)30-17)11-31(28,29)23-15-8-9-25(20(15)27)16-5-4-13(10-14(16)22)19(26)24(2)3/h4-7,10-11,15,23H,8-9H2,1-3H3/b12-11+/t15-/m0/s1
InChIKeyUTCDFKQSXRXKKO-RUMSDORHSA-N
MW485.99 g/mol
LogP3.33
Rot. Bonds6

About 4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)prop-1-enyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluoro-N,N-dimethylbenzamide

4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)prop-1-enyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluoro-N,N-dimethylbenzamide (PubChem CID 11698765) has the molecular formula C20H21ClFN3O4S2 and a molecular weight of 485.99 g/mol. Its IUPAC name is 4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)prop-1-enyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluoro-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)prop-1-enyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluoro-N,N-dimethylbenzamide
PubChem CID11698765
Molecular FormulaC20H21ClFN3O4S2
Molecular Weight485.99 g/mol
Exact Mass485.06
IUPAC Name4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)prop-1-enyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluoro-N,N-dimethylbenzamide
SMILESC/C(=C\S(=O)(=O)N[C@H]1CCN(c2ccc(C(=O)N(C)C)cc2F)C1=O)c1ccc(Cl)s1
InChIInChI=1S/C20H21ClFN3O4S2/c1-12(17-6-7-18(21)30-17)11-31(28,29)23-15-8-9-25(20(15)27)16-5-4-13(10-14(16)22)19(26)24(2)3/h4-7,10-11,15,23H,8-9H2,1-3H3/b12-11+/t15-/m0/s1
InChIKeyUTCDFKQSXRXKKO-RUMSDORHSA-N
XLogP3.33
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.99
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)prop-1-enyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluoro-N,N-dimethylbenzamide?
The IUPAC name of 4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)prop-1-enyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluoro-N,N-dimethylbenzamide (CID 11698765) is 4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)prop-1-enyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluoro-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)prop-1-enyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluoro-N,N-dimethylbenzamide?
The canonical SMILES for 4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)prop-1-enyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluoro-N,N-dimethylbenzamide is C/C(=C\S(=O)(=O)N[C@H]1CCN(c2ccc(C(=O)N(C)C)cc2F)C1=O)c1ccc(Cl)s1.
What is the InChIKey of 4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)prop-1-enyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluoro-N,N-dimethylbenzamide?
The InChIKey is UTCDFKQSXRXKKO-RUMSDORHSA-N. The full InChI is InChI=1S/C20H21ClFN3O4S2/c1-12(17-6-7-18(21)30-17)11-31(28,29)23-15-8-9-25(20(15)27)16-5-4-13(10-14(16)22)19(26)24(2)3/h4-7,10-11,15,23H,8-9H2,1-3H3/b12-11+/t15-/m0/s1.
What are the key properties of 4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)prop-1-enyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluoro-N,N-dimethylbenzamide?
4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)prop-1-enyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluoro-N,N-dimethylbenzamide has a molecular weight of 485.99 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)prop-1-enyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluoro-N,N-dimethylbenzamide is sourced from PubChem (CID 11698765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).