4-[(4-chlorophenyl)sulfanylmethyl]-N-(1,1-dioxothiolan-3-yl)-N-(oxolan-2-ylmethyl)benzamide

C23H26ClNO4S2 — CID 17392053

IUPAC4-[(4-chlorophenyl)sulfanylmethyl]-N-(1,1-dioxothiolan-3-yl)-N-(oxolan-2-ylmethyl)benzamide
SMILESO=C(c1ccc(CSc2ccc(Cl)cc2)cc1)N(CC1CCCO1)C1CCS(=O)(=O)C1
InChIInChI=1S/C23H26ClNO4S2/c24-19-7-9-22(10-8-19)30-15-17-3-5-18(6-4-17)23(26)25(14-21-2-1-12-29-21)20-11-13-31(27,28)16-20/h3-10,20-21H,1-2,11-16H2
InChIKeyDBHORBGVKMKQBQ-UHFFFAOYSA-N
MW480.05 g/mol
LogP4.44
Rot. Bonds7

About 4-[(4-chlorophenyl)sulfanylmethyl]-N-(1,1-dioxothiolan-3-yl)-N-(oxolan-2-ylmethyl)benzamide

4-[(4-chlorophenyl)sulfanylmethyl]-N-(1,1-dioxothiolan-3-yl)-N-(oxolan-2-ylmethyl)benzamide (PubChem CID 17392053) has the molecular formula C23H26ClNO4S2 and a molecular weight of 480.05 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)sulfanylmethyl]-N-(1,1-dioxothiolan-3-yl)-N-(oxolan-2-ylmethyl)benzamide.

Molecular Properties

Compound Name4-[(4-chlorophenyl)sulfanylmethyl]-N-(1,1-dioxothiolan-3-yl)-N-(oxolan-2-ylmethyl)benzamide
PubChem CID17392053
Molecular FormulaC23H26ClNO4S2
Molecular Weight480.05 g/mol
Exact Mass479.10
IUPAC Name4-[(4-chlorophenyl)sulfanylmethyl]-N-(1,1-dioxothiolan-3-yl)-N-(oxolan-2-ylmethyl)benzamide
SMILESO=C(c1ccc(CSc2ccc(Cl)cc2)cc1)N(CC1CCCO1)C1CCS(=O)(=O)C1
InChIInChI=1S/C23H26ClNO4S2/c24-19-7-9-22(10-8-19)30-15-17-3-5-18(6-4-17)23(26)25(14-21-2-1-12-29-21)20-11-13-31(27,28)16-20/h3-10,20-21H,1-2,11-16H2
InChIKeyDBHORBGVKMKQBQ-UHFFFAOYSA-N
XLogP4.44
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.05
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3S)-1,1-dioxothiolan-3-yl]-N-[[(2R)-oxolan-2-yl]methyl]-4-phenoxybenzamide
CID 8019925
N-[(3S)-1,1-dioxothiolan-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]-4-propan-2-yloxybenzamide
CID 52533672
N-[2-(4-chlorophenyl)ethyl]-2-[(1,1-dioxothiolan-3-yl)-(oxolan-2-ylmethyl)amino]acetamide
CID 112800421
4-chloro-N-[2-[(4-chlorobenzoyl)-(1,1-dioxothiolan-3-yl)amino]ethyl]-N-(1,1-dioxothiolan-3-yl)benzamide
CID 102566638
4-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]benzamide
CID 7461032
N-[(4-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-4-fluorobenzamide
CID 7544494
N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)-4-(phenylsulfanylmethyl)benzamide
CID 78819618
N-[(4-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 7588591
N-[(3R)-1,1-dioxothiolan-3-yl]-N-[[(2R)-oxolan-2-yl]methyl]-2-(4-phenylphenyl)acetamide
CID 9449873
N-[(3R)-1,1-dioxothiolan-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]-2-(4-phenylphenyl)acetamide
CID 9449872
2-[cyclopropyl-[(4-ethylphenyl)methyl]amino]-N-(1,1-dioxothiolan-3-yl)-N-(oxolan-2-ylmethyl)acetamide
CID 60500255
N-(1,1-dioxothiolan-3-yl)-2-[1-(4-ethylphenyl)ethylamino]-N-(oxolan-2-ylmethyl)acetamide
CID 112801120

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)sulfanylmethyl]-N-(1,1-dioxothiolan-3-yl)-N-(oxolan-2-ylmethyl)benzamide?
The IUPAC name of 4-[(4-chlorophenyl)sulfanylmethyl]-N-(1,1-dioxothiolan-3-yl)-N-(oxolan-2-ylmethyl)benzamide (CID 17392053) is 4-[(4-chlorophenyl)sulfanylmethyl]-N-(1,1-dioxothiolan-3-yl)-N-(oxolan-2-ylmethyl)benzamide.
What is the SMILES notation for 4-[(4-chlorophenyl)sulfanylmethyl]-N-(1,1-dioxothiolan-3-yl)-N-(oxolan-2-ylmethyl)benzamide?
The canonical SMILES for 4-[(4-chlorophenyl)sulfanylmethyl]-N-(1,1-dioxothiolan-3-yl)-N-(oxolan-2-ylmethyl)benzamide is O=C(c1ccc(CSc2ccc(Cl)cc2)cc1)N(CC1CCCO1)C1CCS(=O)(=O)C1.
What is the InChIKey of 4-[(4-chlorophenyl)sulfanylmethyl]-N-(1,1-dioxothiolan-3-yl)-N-(oxolan-2-ylmethyl)benzamide?
The InChIKey is DBHORBGVKMKQBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClNO4S2/c24-19-7-9-22(10-8-19)30-15-17-3-5-18(6-4-17)23(26)25(14-21-2-1-12-29-21)20-11-13-31(27,28)16-20/h3-10,20-21H,1-2,11-16H2.
What are the key properties of 4-[(4-chlorophenyl)sulfanylmethyl]-N-(1,1-dioxothiolan-3-yl)-N-(oxolan-2-ylmethyl)benzamide?
4-[(4-chlorophenyl)sulfanylmethyl]-N-(1,1-dioxothiolan-3-yl)-N-(oxolan-2-ylmethyl)benzamide has a molecular weight of 480.05 g/mol, XLogP of 4.44, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)sulfanylmethyl]-N-(1,1-dioxothiolan-3-yl)-N-(oxolan-2-ylmethyl)benzamide is sourced from PubChem (CID 17392053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).