4-[(4-chlorophenyl)sulfanylmethyl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]benzamide

C19H20ClNO3S2 — CID 8571543

IUPAC4-[(4-chlorophenyl)sulfanylmethyl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]benzamide
SMILESC[C@]1(NC(=O)c2ccc(CSc3ccc(Cl)cc3)cc2)CCS(=O)(=O)C1
InChIInChI=1S/C19H20ClNO3S2/c1-19(10-11-26(23,24)13-19)21-18(22)15-4-2-14(3-5-15)12-25-17-8-6-16(20)7-9-17/h2-9H,10-13H2,1H3,(H,21,22)/t19-/m0/s1
InChIKeyHTFNGTNEOTVEDT-IBGZPJMESA-N
MW409.96 g/mol
LogP3.94
Rot. Bonds5

About 4-[(4-chlorophenyl)sulfanylmethyl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]benzamide

4-[(4-chlorophenyl)sulfanylmethyl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]benzamide (PubChem CID 8571543) has the molecular formula C19H20ClNO3S2 and a molecular weight of 409.96 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)sulfanylmethyl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]benzamide.

Molecular Properties

Compound Name4-[(4-chlorophenyl)sulfanylmethyl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]benzamide
PubChem CID8571543
Molecular FormulaC19H20ClNO3S2
Molecular Weight409.96 g/mol
Exact Mass409.06
IUPAC Name4-[(4-chlorophenyl)sulfanylmethyl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]benzamide
SMILESC[C@]1(NC(=O)c2ccc(CSc3ccc(Cl)cc3)cc2)CCS(=O)(=O)C1
InChIInChI=1S/C19H20ClNO3S2/c1-19(10-11-26(23,24)13-19)21-18(22)15-4-2-14(3-5-15)12-25-17-8-6-16(20)7-9-17/h2-9H,10-13H2,1H3,(H,21,22)/t19-/m0/s1
InChIKeyHTFNGTNEOTVEDT-IBGZPJMESA-N
XLogP3.94
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.96
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-chlorophenyl)sulfanyl-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide
CID 7816357
N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-4-methylsulfanylbenzamide
CID 30415077
3-[(4-chlorophenyl)sulfanylmethyl]-N-(3-methyl-1,1-dioxothiolan-3-yl)-1-benzofuran-2-carboxamide
CID 55331723
4-hydroxy-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide
CID 60716553
4-(methoxymethyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide
CID 43020389
4-chloro-N-[4-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoylamino]phenyl]benzamide
CID 102566687
2-(4-chlorophenyl)sulfanyl-N-(3-methyl-1,1-dioxothiolan-3-yl)propanamide
CID 42939303
N-(2-amino-2-methylpropyl)-4-[(4-chlorophenyl)sulfanylmethyl]benzamide
CID 119628946
5-chloro-N-(3-methyl-1,1-dioxothiolan-3-yl)furan-2-carboxamide
CID 51183630
1-(4-chlorophenyl)-3-(3-methyl-1,1-dioxothiolan-3-yl)urea
CID 43827990
4-[(4-chlorophenyl)sulfanylmethyl]-N-propan-2-ylbenzamide
CID 27648094
N-tert-butyl-4-[(4-chlorophenyl)sulfanylmethyl]benzamide
CID 7987976

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)sulfanylmethyl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]benzamide?
The IUPAC name of 4-[(4-chlorophenyl)sulfanylmethyl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]benzamide (CID 8571543) is 4-[(4-chlorophenyl)sulfanylmethyl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]benzamide.
What is the SMILES notation for 4-[(4-chlorophenyl)sulfanylmethyl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]benzamide?
The canonical SMILES for 4-[(4-chlorophenyl)sulfanylmethyl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]benzamide is C[C@]1(NC(=O)c2ccc(CSc3ccc(Cl)cc3)cc2)CCS(=O)(=O)C1.
What is the InChIKey of 4-[(4-chlorophenyl)sulfanylmethyl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]benzamide?
The InChIKey is HTFNGTNEOTVEDT-IBGZPJMESA-N. The full InChI is InChI=1S/C19H20ClNO3S2/c1-19(10-11-26(23,24)13-19)21-18(22)15-4-2-14(3-5-15)12-25-17-8-6-16(20)7-9-17/h2-9H,10-13H2,1H3,(H,21,22)/t19-/m0/s1.
What are the key properties of 4-[(4-chlorophenyl)sulfanylmethyl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]benzamide?
4-[(4-chlorophenyl)sulfanylmethyl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]benzamide has a molecular weight of 409.96 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)sulfanylmethyl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]benzamide is sourced from PubChem (CID 8571543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).