N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-fluorophenyl)-4-pyrrolidin-1-ylsulfonylbenzamide

C21H21FN2O5S2 — CID 41061171

IUPACN-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-fluorophenyl)-4-pyrrolidin-1-ylsulfonylbenzamide
SMILESO=C(c1ccc(S(=O)(=O)N2CCCC2)cc1)N(c1ccc(F)cc1)[C@H]1C=CS(=O)(=O)C1
InChIInChI=1S/C21H21FN2O5S2/c22-17-5-7-18(8-6-17)24(19-11-14-30(26,27)15-19)21(25)16-3-9-20(10-4-16)31(28,29)23-12-1-2-13-23/h3-11,14,19H,1-2,12-13,15H2/t19-/m0/s1
InChIKeyIZYAXNXTXDFFKF-IBGZPJMESA-N
MW464.54 g/mol
LogP2.57
Rot. Bonds5

About N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-fluorophenyl)-4-pyrrolidin-1-ylsulfonylbenzamide

N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-fluorophenyl)-4-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 41061171) has the molecular formula C21H21FN2O5S2 and a molecular weight of 464.54 g/mol. Its IUPAC name is N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-fluorophenyl)-4-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-fluorophenyl)-4-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID41061171
Molecular FormulaC21H21FN2O5S2
Molecular Weight464.54 g/mol
Exact Mass464.09
IUPAC NameN-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-fluorophenyl)-4-pyrrolidin-1-ylsulfonylbenzamide
SMILESO=C(c1ccc(S(=O)(=O)N2CCCC2)cc1)N(c1ccc(F)cc1)[C@H]1C=CS(=O)(=O)C1
InChIInChI=1S/C21H21FN2O5S2/c22-17-5-7-18(8-6-17)24(19-11-14-30(26,27)15-19)21(25)16-3-9-20(10-4-16)31(28,29)23-12-1-2-13-23/h3-11,14,19H,1-2,12-13,15H2/t19-/m0/s1
InChIKeyIZYAXNXTXDFFKF-IBGZPJMESA-N
XLogP2.57
TPSA91.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.54
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-phenyl-4-pyrrolidin-1-ylsulfonylbenzamide
CID 41061129
N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-phenyl-4-pyrrolidin-1-ylsulfonylbenzamide
CID 18554244
N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-methoxyphenyl)-4-pyrrolidin-1-ylsulfonylbenzamide
CID 41061217
N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-phenylbenzamide
CID 1382277
N-(4-bromophenyl)-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]benzamide
CID 2228824
N-(4-fluorophenyl)-4-piperidin-1-ylsulfonylbenzamide
CID 2704882
N-cycloheptyl-N-(4-piperidin-1-ylsulfonylphenyl)carbamate
CID 57371835
(4-fluorophenyl)-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methanone
CID 1438182
N-(4-methylphenyl)-N-(4-pyrrolidin-1-ylsulfonylbenzoyl)piperidine-1-carboxamide
CID 16804331
N-[2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2-oxoethyl]-4-methylbenzamide
CID 24552239
cyclohexyl-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone
CID 31667720
N'-(4-fluorophenyl)sulfonyl-4-piperidin-1-ylsulfonylbenzohydrazide
CID 1140003

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-fluorophenyl)-4-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-fluorophenyl)-4-pyrrolidin-1-ylsulfonylbenzamide (CID 41061171) is N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-fluorophenyl)-4-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-fluorophenyl)-4-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-fluorophenyl)-4-pyrrolidin-1-ylsulfonylbenzamide is O=C(c1ccc(S(=O)(=O)N2CCCC2)cc1)N(c1ccc(F)cc1)[C@H]1C=CS(=O)(=O)C1.
What is the InChIKey of N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-fluorophenyl)-4-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is IZYAXNXTXDFFKF-IBGZPJMESA-N. The full InChI is InChI=1S/C21H21FN2O5S2/c22-17-5-7-18(8-6-17)24(19-11-14-30(26,27)15-19)21(25)16-3-9-20(10-4-16)31(28,29)23-12-1-2-13-23/h3-11,14,19H,1-2,12-13,15H2/t19-/m0/s1.
What are the key properties of N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-fluorophenyl)-4-pyrrolidin-1-ylsulfonylbenzamide?
N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-fluorophenyl)-4-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 464.54 g/mol, XLogP of 2.57, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-fluorophenyl)-4-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 41061171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).