2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]-N-(thiolan-3-yl)benzamide

C21H16Cl6N2O2S — CID 122615387

IUPAC2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]-N-(thiolan-3-yl)benzamide
SMILESO=C(NC1CCSC1)c1cc(NC(=O)[C@H]2[C@H](c3cc(Cl)c(Cl)c(Cl)c3)C2(Cl)Cl)ccc1Cl
InChIInChI=1S/C21H16Cl6N2O2S/c22-13-2-1-10(7-12(13)19(30)29-11-3-4-32-8-11)28-20(31)17-16(21(17,26)27)9-5-14(23)18(25)15(24)6-9/h1-2,5-7,11,16-17H,3-4,8H2,(H,28,31)(H,29,30)/t11?,16-,17+/m0/s1
InChIKeyIZEZOMUKFJIJRG-DZLJAHQNSA-N
MW573.16 g/mol
LogP7.06
Rot. Bonds5

About 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]-N-(thiolan-3-yl)benzamide

2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]-N-(thiolan-3-yl)benzamide (PubChem CID 122615387) has the molecular formula C21H16Cl6N2O2S and a molecular weight of 573.16 g/mol. Its IUPAC name is 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]-N-(thiolan-3-yl)benzamide.

Molecular Properties

Compound Name2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]-N-(thiolan-3-yl)benzamide
PubChem CID122615387
Molecular FormulaC21H16Cl6N2O2S
Molecular Weight573.16 g/mol
Exact Mass569.91
IUPAC Name2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]-N-(thiolan-3-yl)benzamide
SMILESO=C(NC1CCSC1)c1cc(NC(=O)[C@H]2[C@H](c3cc(Cl)c(Cl)c(Cl)c3)C2(Cl)Cl)ccc1Cl
InChIInChI=1S/C21H16Cl6N2O2S/c22-13-2-1-10(7-12(13)19(30)29-11-3-4-32-8-11)28-20(31)17-16(21(17,26)27)9-5-14(23)18(25)15(24)6-9/h1-2,5-7,11,16-17H,3-4,8H2,(H,28,31)(H,29,30)/t11?,16-,17+/m0/s1
InChIKeyIZEZOMUKFJIJRG-DZLJAHQNSA-N
XLogP7.06
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.16
LogP ≤ 57.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-chloro-5-[[(1S,3S)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]-N-(3,3-difluorocyclobutyl)benzamide
CID 122615414
2-chloro-5-[[2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]-N-(2,2-difluorocyclopropyl)benzamide
CID 122632814
2-chloro-N-[1-(cyclopropanecarbonyl)azetidin-3-yl]-5-[[2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]benzamide
CID 122632813
2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-(oxetan-3-yl)benzamide
CID 122615333
2-chloro-5-[[(1S,3S)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-(4,4-difluorocyclohexyl)benzamide
CID 122615203
2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4,5-trifluorophenyl)cyclopropanecarbonyl]amino]-N-(4,4-difluorocyclohexyl)benzamide
CID 142741932
2-chloro-5-[[2,2-dichloro-3-(3,4,5-trimethylphenyl)cyclopropanecarbonyl]amino]-N-(1,1-dioxothietan-3-yl)benzamide
CID 163446379
2-chloro-5-[[2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]-N-(4-oxocyclohexyl)benzamide
CID 122615409
(3R)-2,2-dichloro-N-(4-chloro-3-methylphenyl)-3-(3,4,5-trichlorophenyl)cyclopropane-1-carboxamide
CID 138653681
2-chloro-5-[[(1S,3S)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]-N-(2,4-difluorophenyl)benzamide
CID 122617858
2-chloro-5-[[2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]-N-(pyridin-2-ylmethyl)benzamide
CID 122622269
N-(4-amino-2-methylphenyl)-2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]benzamide
CID 122617892

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]-N-(thiolan-3-yl)benzamide?
The IUPAC name of 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]-N-(thiolan-3-yl)benzamide (CID 122615387) is 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]-N-(thiolan-3-yl)benzamide.
What is the SMILES notation for 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]-N-(thiolan-3-yl)benzamide?
The canonical SMILES for 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]-N-(thiolan-3-yl)benzamide is O=C(NC1CCSC1)c1cc(NC(=O)[C@H]2[C@H](c3cc(Cl)c(Cl)c(Cl)c3)C2(Cl)Cl)ccc1Cl.
What is the InChIKey of 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]-N-(thiolan-3-yl)benzamide?
The InChIKey is IZEZOMUKFJIJRG-DZLJAHQNSA-N. The full InChI is InChI=1S/C21H16Cl6N2O2S/c22-13-2-1-10(7-12(13)19(30)29-11-3-4-32-8-11)28-20(31)17-16(21(17,26)27)9-5-14(23)18(25)15(24)6-9/h1-2,5-7,11,16-17H,3-4,8H2,(H,28,31)(H,29,30)/t11?,16-,17+/m0/s1.
What are the key properties of 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]-N-(thiolan-3-yl)benzamide?
2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]-N-(thiolan-3-yl)benzamide has a molecular weight of 573.16 g/mol, XLogP of 7.06, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]-N-(thiolan-3-yl)benzamide is sourced from PubChem (CID 122615387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).