N-[4-[(3S)-3-[(6-chloro-1-benzothiophen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluorophenyl]-N-propan-2-ylformamide

C22H21ClFN3O4S2 — CID 87981640

IUPACN-[4-[(3S)-3-[(6-chloro-1-benzothiophen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluorophenyl]-N-propan-2-ylformamide
SMILESCC(C)N(C=O)c1ccc(N2CC[C@H](NS(=O)(=O)c3cc4ccc(Cl)cc4s3)C2=O)c(F)c1
InChIInChI=1S/C22H21ClFN3O4S2/c1-13(2)27(12-28)16-5-6-19(17(24)11-16)26-8-7-18(22(26)29)25-33(30,31)21-9-14-3-4-15(23)10-20(14)32-21/h3-6,9-13,18,25H,7-8H2,1-2H3/t18-/m0/s1
InChIKeyLWCWTOGPFHODIC-SFHVURJKSA-N
MW510.01 g/mol
LogP4.15
Rot. Bonds7

About N-[4-[(3S)-3-[(6-chloro-1-benzothiophen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluorophenyl]-N-propan-2-ylformamide

N-[4-[(3S)-3-[(6-chloro-1-benzothiophen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluorophenyl]-N-propan-2-ylformamide (PubChem CID 87981640) has the molecular formula C22H21ClFN3O4S2 and a molecular weight of 510.01 g/mol. Its IUPAC name is N-[4-[(3S)-3-[(6-chloro-1-benzothiophen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluorophenyl]-N-propan-2-ylformamide.

Molecular Properties

Compound NameN-[4-[(3S)-3-[(6-chloro-1-benzothiophen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluorophenyl]-N-propan-2-ylformamide
PubChem CID87981640
Molecular FormulaC22H21ClFN3O4S2
Molecular Weight510.01 g/mol
Exact Mass509.06
IUPAC NameN-[4-[(3S)-3-[(6-chloro-1-benzothiophen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluorophenyl]-N-propan-2-ylformamide
SMILESCC(C)N(C=O)c1ccc(N2CC[C@H](NS(=O)(=O)c3cc4ccc(Cl)cc4s3)C2=O)c(F)c1
InChIInChI=1S/C22H21ClFN3O4S2/c1-13(2)27(12-28)16-5-6-19(17(24)11-16)26-8-7-18(22(26)29)25-33(30,31)21-9-14-3-4-15(23)10-20(14)32-21/h3-6,9-13,18,25H,7-8H2,1-2H3/t18-/m0/s1
InChIKeyLWCWTOGPFHODIC-SFHVURJKSA-N
XLogP4.15
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.01
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

6-chloro-N-[(3S)-1-(7-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-oxopyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide
CID 11950604
6-chloro-N-[(3S)-1-[4-[(1S)-1-(dimethylamino)propyl]phenyl]-2-oxopyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide
CID 58689340
N-[4-(3-amino-2-oxopyrrolidin-1-yl)-3-fluorophenyl]-N-propan-2-ylformamide
CID 91282320
6-chloro-N-[1-[2-fluoro-4-(1-hydroxyethyl)phenyl]-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide
CID 21114323
6-chloro-N-[(3S)-2-oxo-1-(1,2,3,4-tetrahydroisoquinolin-6-yl)pyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide
CID 11950082
6-chloro-N-[1-[4-[1-[ethyl(methyl)amino]ethyl]-2-fluorophenyl]-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide
CID 11249134
4-[3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluorobenzoic acid
CID 58957179
6-chloro-N-[1-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide
CID 21114322
N-[(3S)-1-[(2-aminoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-6-chloro-1-benzothiophene-2-sulfonamide
CID 54005912
6-chloro-N-[2-oxo-1-(2-oxo-2-piperidin-1-ylethyl)piperidin-3-yl]-1-benzothiophene-2-sulfonamide
CID 20581390
6-chloro-N-[1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide
CID 54398462
N-[(3S)-1-[(1-aminoisoquinolin-6-yl)methyl]-2-oxopyrrolidin-3-yl]-6-chloro-1-benzothiophene-2-sulfonamide
CID 70113523

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3S)-3-[(6-chloro-1-benzothiophen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluorophenyl]-N-propan-2-ylformamide?
The IUPAC name of N-[4-[(3S)-3-[(6-chloro-1-benzothiophen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluorophenyl]-N-propan-2-ylformamide (CID 87981640) is N-[4-[(3S)-3-[(6-chloro-1-benzothiophen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluorophenyl]-N-propan-2-ylformamide.
What is the SMILES notation for N-[4-[(3S)-3-[(6-chloro-1-benzothiophen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluorophenyl]-N-propan-2-ylformamide?
The canonical SMILES for N-[4-[(3S)-3-[(6-chloro-1-benzothiophen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluorophenyl]-N-propan-2-ylformamide is CC(C)N(C=O)c1ccc(N2CC[C@H](NS(=O)(=O)c3cc4ccc(Cl)cc4s3)C2=O)c(F)c1.
What is the InChIKey of N-[4-[(3S)-3-[(6-chloro-1-benzothiophen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluorophenyl]-N-propan-2-ylformamide?
The InChIKey is LWCWTOGPFHODIC-SFHVURJKSA-N. The full InChI is InChI=1S/C22H21ClFN3O4S2/c1-13(2)27(12-28)16-5-6-19(17(24)11-16)26-8-7-18(22(26)29)25-33(30,31)21-9-14-3-4-15(23)10-20(14)32-21/h3-6,9-13,18,25H,7-8H2,1-2H3/t18-/m0/s1.
What are the key properties of N-[4-[(3S)-3-[(6-chloro-1-benzothiophen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluorophenyl]-N-propan-2-ylformamide?
N-[4-[(3S)-3-[(6-chloro-1-benzothiophen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluorophenyl]-N-propan-2-ylformamide has a molecular weight of 510.01 g/mol, XLogP of 4.15, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3S)-3-[(6-chloro-1-benzothiophen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluorophenyl]-N-propan-2-ylformamide is sourced from PubChem (CID 87981640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).