N-(4-tert-butylphenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzamide

C21H25NO3S2 — CID 9044149

IUPACN-(4-tert-butylphenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzamide
SMILESCC(C)(C)c1ccc(NC(=O)c2ccccc2S[C@@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C21H25NO3S2/c1-21(2,3)15-8-10-16(11-9-15)22-20(23)18-6-4-5-7-19(18)26-17-12-13-27(24,25)14-17/h4-11,17H,12-14H2,1-3H3,(H,22,23)/t17-/m1/s1
InChIKeyBDBPGGFBGKCQCB-QGZVFWFLSA-N
MW403.57 g/mol
LogP4.52
Rot. Bonds4

About N-(4-tert-butylphenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzamide

N-(4-tert-butylphenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzamide (PubChem CID 9044149) has the molecular formula C21H25NO3S2 and a molecular weight of 403.57 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzamide.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzamide
PubChem CID9044149
Molecular FormulaC21H25NO3S2
Molecular Weight403.57 g/mol
Exact Mass403.13
IUPAC NameN-(4-tert-butylphenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzamide
SMILESCC(C)(C)c1ccc(NC(=O)c2ccccc2S[C@@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C21H25NO3S2/c1-21(2,3)15-8-10-16(11-9-15)22-20(23)18-6-4-5-7-19(18)26-17-12-13-27(24,25)14-17/h4-11,17H,12-14H2,1-3H3,(H,22,23)/t17-/m1/s1
InChIKeyBDBPGGFBGKCQCB-QGZVFWFLSA-N
XLogP4.52
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.57
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-(difluoromethoxy)phenyl]-2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylbenzamide
CID 9046567
2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-[4-(2-oxopyrrolidin-1-yl)phenyl]benzamide
CID 40847013
2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-N-[4-(3-methylphenoxy)phenyl]benzamide
CID 41142434
N-(5-acetamido-2-fluorophenyl)-2-(1,1-dioxothiolan-3-yl)sulfanylbenzamide
CID 24673847
2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-N-(3-phenoxyphenyl)benzamide
CID 25481443
2-(1,1-dioxothiolan-3-yl)sulfanyl-N-(2-methyl-1,3-benzoxazol-5-yl)benzamide
CID 17466541
N-(2,5-dimethylphenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzamide
CID 9042585
2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-prop-2-ynylbenzamide
CID 39967836
N-cyclopentyl-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzamide
CID 40939084
2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-N-(1,3-thiazol-2-yl)benzamide
CID 9043751
N-(2-chloro-4-methylphenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzamide
CID 9044469
2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]benzamide
CID 41103040

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzamide?
The IUPAC name of N-(4-tert-butylphenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzamide (CID 9044149) is N-(4-tert-butylphenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzamide.
What is the SMILES notation for N-(4-tert-butylphenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzamide?
The canonical SMILES for N-(4-tert-butylphenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzamide is CC(C)(C)c1ccc(NC(=O)c2ccccc2S[C@@H]2CCS(=O)(=O)C2)cc1.
What is the InChIKey of N-(4-tert-butylphenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzamide?
The InChIKey is BDBPGGFBGKCQCB-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H25NO3S2/c1-21(2,3)15-8-10-16(11-9-15)22-20(23)18-6-4-5-7-19(18)26-17-12-13-27(24,25)14-17/h4-11,17H,12-14H2,1-3H3,(H,22,23)/t17-/m1/s1.
What are the key properties of N-(4-tert-butylphenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzamide?
N-(4-tert-butylphenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzamide has a molecular weight of 403.57 g/mol, XLogP of 4.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylphenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzamide is sourced from PubChem (CID 9044149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).