N-(4-chlorophenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-ethoxybenzamide

C19H18ClNO4S — CID 40505378

IUPACN-(4-chlorophenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-ethoxybenzamide
SMILESCCOc1ccccc1C(=O)N(c1ccc(Cl)cc1)[C@H]1C=CS(=O)(=O)C1
InChIInChI=1S/C19H18ClNO4S/c1-2-25-18-6-4-3-5-17(18)19(22)21(15-9-7-14(20)8-10-15)16-11-12-26(23,24)13-16/h3-12,16H,2,13H2,1H3/t16-/m0/s1
InChIKeyNCEVLHMKVNQLPF-INIZCTEOSA-N
MW391.88 g/mol
LogP3.70
Rot. Bonds5

About N-(4-chlorophenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-ethoxybenzamide

N-(4-chlorophenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-ethoxybenzamide (PubChem CID 40505378) has the molecular formula C19H18ClNO4S and a molecular weight of 391.88 g/mol. Its IUPAC name is N-(4-chlorophenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-ethoxybenzamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-ethoxybenzamide
PubChem CID40505378
Molecular FormulaC19H18ClNO4S
Molecular Weight391.88 g/mol
Exact Mass391.06
IUPAC NameN-(4-chlorophenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-ethoxybenzamide
SMILESCCOc1ccccc1C(=O)N(c1ccc(Cl)cc1)[C@H]1C=CS(=O)(=O)C1
InChIInChI=1S/C19H18ClNO4S/c1-2-25-18-6-4-3-5-17(18)19(22)21(15-9-7-14(20)8-10-15)16-11-12-26(23,24)13-16/h3-12,16H,2,13H2,1H3/t16-/m0/s1
InChIKeyNCEVLHMKVNQLPF-INIZCTEOSA-N
XLogP3.70
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.88
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-ethoxyphenyl)-2-methylbenzamide
CID 40505568
N-(4-chlorophenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]propanamide
CID 40505382
N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-methoxy-N-phenylbenzamide
CID 40505638
N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-methoxy-N-(4-propan-2-ylphenyl)benzamide
CID 7487211
3-chloro-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-ethoxyphenyl)benzamide
CID 43954723
N-(4-chlorophenyl)-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]pentanamide
CID 40505385
N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3,4,5-triethoxy-N-(4-fluorophenyl)benzamide
CID 41235915
N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3,4,5-triethoxy-N-(4-fluorophenyl)benzamide
CID 43954783
N-(4-chlorophenyl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-4-methylbenzamide
CID 43954658
2-(4-chlorophenoxy)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-methoxyphenyl)acetamide
CID 16798429
N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-ethoxyphenyl)-2,6-difluorobenzamide
CID 40505584
N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-fluoro-N-phenylbenzamide
CID 3111985

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-ethoxybenzamide?
The IUPAC name of N-(4-chlorophenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-ethoxybenzamide (CID 40505378) is N-(4-chlorophenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-ethoxybenzamide.
What is the SMILES notation for N-(4-chlorophenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-ethoxybenzamide?
The canonical SMILES for N-(4-chlorophenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-ethoxybenzamide is CCOc1ccccc1C(=O)N(c1ccc(Cl)cc1)[C@H]1C=CS(=O)(=O)C1.
What is the InChIKey of N-(4-chlorophenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-ethoxybenzamide?
The InChIKey is NCEVLHMKVNQLPF-INIZCTEOSA-N. The full InChI is InChI=1S/C19H18ClNO4S/c1-2-25-18-6-4-3-5-17(18)19(22)21(15-9-7-14(20)8-10-15)16-11-12-26(23,24)13-16/h3-12,16H,2,13H2,1H3/t16-/m0/s1.
What are the key properties of N-(4-chlorophenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-ethoxybenzamide?
N-(4-chlorophenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-ethoxybenzamide has a molecular weight of 391.88 g/mol, XLogP of 3.70, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-ethoxybenzamide is sourced from PubChem (CID 40505378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).