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

C22H24N2O6S2 — CID 41061217

IUPACN-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-methoxyphenyl)-4-pyrrolidin-1-ylsulfonylbenzamide
SMILESCOc1ccc(N(C(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)[C@H]2C=CS(=O)(=O)C2)cc1
InChIInChI=1S/C22H24N2O6S2/c1-30-20-8-6-18(7-9-20)24(19-12-15-31(26,27)16-19)22(25)17-4-10-21(11-5-17)32(28,29)23-13-2-3-14-23/h4-12,15,19H,2-3,13-14,16H2,1H3/t19-/m0/s1
InChIKeyZUECJDCKMYAVED-IBGZPJMESA-N
MW476.58 g/mol
LogP2.44
Rot. Bonds6

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

N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-methoxyphenyl)-4-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 41061217) has the molecular formula C22H24N2O6S2 and a molecular weight of 476.58 g/mol. Its IUPAC name is N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-methoxyphenyl)-4-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-methoxyphenyl)-4-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID41061217
Molecular FormulaC22H24N2O6S2
Molecular Weight476.58 g/mol
Exact Mass476.11
IUPAC NameN-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-methoxyphenyl)-4-pyrrolidin-1-ylsulfonylbenzamide
SMILESCOc1ccc(N(C(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)[C@H]2C=CS(=O)(=O)C2)cc1
InChIInChI=1S/C22H24N2O6S2/c1-30-20-8-6-18(7-9-20)24(19-12-15-31(26,27)16-19)22(25)17-4-10-21(11-5-17)32(28,29)23-13-2-3-14-23/h4-12,15,19H,2-3,13-14,16H2,1H3/t19-/m0/s1
InChIKeyZUECJDCKMYAVED-IBGZPJMESA-N
XLogP2.44
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.58
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-fluorophenyl)-4-pyrrolidin-1-ylsulfonylbenzamide
CID 41061171
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
4-(dimethylsulfamoyl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-methoxyphenyl)benzamide
CID 18554265
N-(3,4-dimethylphenyl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-4-methoxybenzamide
CID 18888026
3-bromo-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-methoxyphenyl)benzamide
CID 41235923
4-bromo-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-ethoxyphenyl)benzamide
CID 41235892
1-[4-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]sulfonylphenyl]ethanone
CID 4844704
N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-methoxyphenyl)-2-phenoxyacetamide
CID 3242490
N-(4-methoxyphenyl)-1-(4-methoxyphenyl)sulfonyl-N-methylpiperidine-4-carboxamide
CID 100799208
1-(4-methoxyphenyl)sulfonylpiperidine-4-carbonyl chloride
CID 42281716
2-(4-chlorophenoxy)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-methoxyphenyl)acetamide
CID 16798429

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-methoxyphenyl)-4-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-methoxyphenyl)-4-pyrrolidin-1-ylsulfonylbenzamide (CID 41061217) is N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-methoxyphenyl)-4-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-methoxyphenyl)-4-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-methoxyphenyl)-4-pyrrolidin-1-ylsulfonylbenzamide is COc1ccc(N(C(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)[C@H]2C=CS(=O)(=O)C2)cc1.
What is the InChIKey of N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-methoxyphenyl)-4-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is ZUECJDCKMYAVED-IBGZPJMESA-N. The full InChI is InChI=1S/C22H24N2O6S2/c1-30-20-8-6-18(7-9-20)24(19-12-15-31(26,27)16-19)22(25)17-4-10-21(11-5-17)32(28,29)23-13-2-3-14-23/h4-12,15,19H,2-3,13-14,16H2,1H3/t19-/m0/s1.
What are the key properties of N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-methoxyphenyl)-4-pyrrolidin-1-ylsulfonylbenzamide?
N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-methoxyphenyl)-4-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 476.58 g/mol, XLogP of 2.44, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-methoxyphenyl)-4-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 41061217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).