5-chloro-N-[(1S,3S)-2,2-dimethyl-3-[4-(methylsulfamoyl)phenyl]cyclopropyl]-2,4-dimethoxybenzamide

C21H25ClN2O5S — CID 68581962

IUPAC5-chloro-N-[(1S,3S)-2,2-dimethyl-3-[4-(methylsulfamoyl)phenyl]cyclopropyl]-2,4-dimethoxybenzamide
SMILESCNS(=O)(=O)c1ccc([C@@H]2[C@H](NC(=O)c3cc(Cl)c(OC)cc3OC)C2(C)C)cc1
InChIInChI=1S/C21H25ClN2O5S/c1-21(2)18(12-6-8-13(9-7-12)30(26,27)23-3)19(21)24-20(25)14-10-15(22)17(29-5)11-16(14)28-4/h6-11,18-19,23H,1-5H3,(H,24,25)/t18-,19+/m1/s1
InChIKeyBICLLQAJMZDTSK-MOPGFXCFSA-N
MW452.96 g/mol
LogP3.19
Rot. Bonds7

About 5-chloro-N-[(1S,3S)-2,2-dimethyl-3-[4-(methylsulfamoyl)phenyl]cyclopropyl]-2,4-dimethoxybenzamide

5-chloro-N-[(1S,3S)-2,2-dimethyl-3-[4-(methylsulfamoyl)phenyl]cyclopropyl]-2,4-dimethoxybenzamide (PubChem CID 68581962) has the molecular formula C21H25ClN2O5S and a molecular weight of 452.96 g/mol. Its IUPAC name is 5-chloro-N-[(1S,3S)-2,2-dimethyl-3-[4-(methylsulfamoyl)phenyl]cyclopropyl]-2,4-dimethoxybenzamide.

Molecular Properties

Compound Name5-chloro-N-[(1S,3S)-2,2-dimethyl-3-[4-(methylsulfamoyl)phenyl]cyclopropyl]-2,4-dimethoxybenzamide
PubChem CID68581962
Molecular FormulaC21H25ClN2O5S
Molecular Weight452.96 g/mol
Exact Mass452.12
IUPAC Name5-chloro-N-[(1S,3S)-2,2-dimethyl-3-[4-(methylsulfamoyl)phenyl]cyclopropyl]-2,4-dimethoxybenzamide
SMILESCNS(=O)(=O)c1ccc([C@@H]2[C@H](NC(=O)c3cc(Cl)c(OC)cc3OC)C2(C)C)cc1
InChIInChI=1S/C21H25ClN2O5S/c1-21(2)18(12-6-8-13(9-7-12)30(26,27)23-3)19(21)24-20(25)14-10-15(22)17(29-5)11-16(14)28-4/h6-11,18-19,23H,1-5H3,(H,24,25)/t18-,19+/m1/s1
InChIKeyBICLLQAJMZDTSK-MOPGFXCFSA-N
XLogP3.19
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.96
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-chloro-N-[(1S,3R)-2,2-dimethyl-3-(4-sulfamoylphenyl)cyclopropyl]-2-methoxybenzamide
CID 25222733
N-[3-(4-bromophenyl)-2,2-dimethylcyclopropyl]-5-chloro-2-methoxybenzamide
CID 68582335
N-[(3R)-3-(4-chlorophenyl)-2,2-dimethylcyclopropyl]-2-methoxy-5-methylbenzamide
CID 143783759
N-[2,2-dimethyl-3-(4-sulfamoylphenyl)cyclopropyl]-5-fluoro-2-methoxybenzamide
CID 68582999
5-chloro-2-methoxy-N-[(2R,3S)-2-methyl-3-(4-sulfamoylphenyl)cyclopropyl]benzamide
CID 68582257
N-(3-amino-2,2,4,4-tetramethylcyclobutyl)-5-chloro-2-methoxybenzamide
CID 79698778
N-[2,2-dimethyl-3-(4-sulfamoylphenyl)cyclopropyl]benzamide
CID 68582129
5-chloro-N'-(4-cyclohexylphenyl)sulfonyl-2-methoxybenzohydrazide
CID 8615574
4-[(1S,3S)-3-[(5-chloro-2-methoxyanilino)methyl]-2,2-dimethylcyclopropyl]-N-hydroxybenzenesulfonamide
CID 160919527
methyl 5-chloro-4-[(4-chlorophenyl)sulfonylamino]-2-methoxybenzoate
CID 19170724
4-[(1S,3S)-3-[(5-chloro-2-methoxyphenyl)carbamoyl]-2,2-dimethylcyclopropyl]benzenesulfonyl chloride
CID 160850173
2-chloro-N-cyclopentyl-5-(methylsulfamoyl)benzamide
CID 9214313

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(1S,3S)-2,2-dimethyl-3-[4-(methylsulfamoyl)phenyl]cyclopropyl]-2,4-dimethoxybenzamide?
The IUPAC name of 5-chloro-N-[(1S,3S)-2,2-dimethyl-3-[4-(methylsulfamoyl)phenyl]cyclopropyl]-2,4-dimethoxybenzamide (CID 68581962) is 5-chloro-N-[(1S,3S)-2,2-dimethyl-3-[4-(methylsulfamoyl)phenyl]cyclopropyl]-2,4-dimethoxybenzamide.
What is the SMILES notation for 5-chloro-N-[(1S,3S)-2,2-dimethyl-3-[4-(methylsulfamoyl)phenyl]cyclopropyl]-2,4-dimethoxybenzamide?
The canonical SMILES for 5-chloro-N-[(1S,3S)-2,2-dimethyl-3-[4-(methylsulfamoyl)phenyl]cyclopropyl]-2,4-dimethoxybenzamide is CNS(=O)(=O)c1ccc([C@@H]2[C@H](NC(=O)c3cc(Cl)c(OC)cc3OC)C2(C)C)cc1.
What is the InChIKey of 5-chloro-N-[(1S,3S)-2,2-dimethyl-3-[4-(methylsulfamoyl)phenyl]cyclopropyl]-2,4-dimethoxybenzamide?
The InChIKey is BICLLQAJMZDTSK-MOPGFXCFSA-N. The full InChI is InChI=1S/C21H25ClN2O5S/c1-21(2)18(12-6-8-13(9-7-12)30(26,27)23-3)19(21)24-20(25)14-10-15(22)17(29-5)11-16(14)28-4/h6-11,18-19,23H,1-5H3,(H,24,25)/t18-,19+/m1/s1.
What are the key properties of 5-chloro-N-[(1S,3S)-2,2-dimethyl-3-[4-(methylsulfamoyl)phenyl]cyclopropyl]-2,4-dimethoxybenzamide?
5-chloro-N-[(1S,3S)-2,2-dimethyl-3-[4-(methylsulfamoyl)phenyl]cyclopropyl]-2,4-dimethoxybenzamide has a molecular weight of 452.96 g/mol, XLogP of 3.19, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(1S,3S)-2,2-dimethyl-3-[4-(methylsulfamoyl)phenyl]cyclopropyl]-2,4-dimethoxybenzamide is sourced from PubChem (CID 68581962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).