N-[4-[3-[(5-chloro-2-methoxyanilino)methyl]-2,2-dimethylcyclopropyl]phenyl]methanesulfinamide

C20H25ClN2O2S — CID 123523170

IUPACN-[4-[3-[(5-chloro-2-methoxyanilino)methyl]-2,2-dimethylcyclopropyl]phenyl]methanesulfinamide
SMILESCOc1ccc(Cl)cc1NCC1C(c2ccc(NS(C)=O)cc2)C1(C)C
InChIInChI=1S/C20H25ClN2O2S/c1-20(2)16(12-22-17-11-14(21)7-10-18(17)25-3)19(20)13-5-8-15(9-6-13)23-26(4)24/h5-11,16,19,22-23H,12H2,1-4H3
InChIKeyATPRXAYROWXNOF-UHFFFAOYSA-N
MW392.95 g/mol
LogP4.91
Rot. Bonds7

About N-[4-[3-[(5-chloro-2-methoxyanilino)methyl]-2,2-dimethylcyclopropyl]phenyl]methanesulfinamide

N-[4-[3-[(5-chloro-2-methoxyanilino)methyl]-2,2-dimethylcyclopropyl]phenyl]methanesulfinamide (PubChem CID 123523170) has the molecular formula C20H25ClN2O2S and a molecular weight of 392.95 g/mol. Its IUPAC name is N-[4-[3-[(5-chloro-2-methoxyanilino)methyl]-2,2-dimethylcyclopropyl]phenyl]methanesulfinamide.

Molecular Properties

Compound NameN-[4-[3-[(5-chloro-2-methoxyanilino)methyl]-2,2-dimethylcyclopropyl]phenyl]methanesulfinamide
PubChem CID123523170
Molecular FormulaC20H25ClN2O2S
Molecular Weight392.95 g/mol
Exact Mass392.13
IUPAC NameN-[4-[3-[(5-chloro-2-methoxyanilino)methyl]-2,2-dimethylcyclopropyl]phenyl]methanesulfinamide
SMILESCOc1ccc(Cl)cc1NCC1C(c2ccc(NS(C)=O)cc2)C1(C)C
InChIInChI=1S/C20H25ClN2O2S/c1-20(2)16(12-22-17-11-14(21)7-10-18(17)25-3)19(20)13-5-8-15(9-6-13)23-26(4)24/h5-11,16,19,22-23H,12H2,1-4H3
InChIKeyATPRXAYROWXNOF-UHFFFAOYSA-N
XLogP4.91
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.95
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

S-[4-[3-[(5-chloro-2-methoxyanilino)methyl]-2,2-dimethylcyclopropyl]anilino]thiohydroxylamine
CID 137467426
4-[(3S)-3-[(5-chloro-2-methoxyanilino)methyl]-2,2-dimethylcyclopropyl]benzenesulfonamide
CID 129203726
4-[(1S,3S)-3-[(5-chloro-2-methoxyanilino)methyl]-2,2-dimethylcyclopropyl]-N-hydroxybenzenesulfonamide
CID 160919527
5-chloro-N-(cyclohexylmethyl)-2-methoxyaniline
CID 43079026
5-chloro-N-(2-fluoroethyl)-2-methoxyaniline
CID 80700235
5-chloro-N-[(3-chloro-4-methoxyphenyl)methyl]-2-methoxyaniline
CID 65022123
5-chloro-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2-methoxyaniline
CID 103276003
3-(5-chloro-2-methoxyanilino)-N-(4-chlorophenyl)propanamide
CID 109038111
N-[4-[(5-chloro-2-methoxyanilino)methyl]phenyl]propane-2-sulfonamide
CID 70939150
5-chloro-2-methoxy-N-[(1-methylpyrrolidin-2-yl)methyl]aniline
CID 83950941
4-[(1S,3S)-3-[(5-chloro-2-methoxyphenyl)carbamoyl]-2,2-dimethylcyclopropyl]benzenesulfonyl chloride
CID 160850173
4-[(1R,3R)-3-[(5-chloro-4-fluoro-2-methylanilino)methyl]-2,2-dimethylcyclopropyl]benzenesulfonamide
CID 118182407

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[(5-chloro-2-methoxyanilino)methyl]-2,2-dimethylcyclopropyl]phenyl]methanesulfinamide?
The IUPAC name of N-[4-[3-[(5-chloro-2-methoxyanilino)methyl]-2,2-dimethylcyclopropyl]phenyl]methanesulfinamide (CID 123523170) is N-[4-[3-[(5-chloro-2-methoxyanilino)methyl]-2,2-dimethylcyclopropyl]phenyl]methanesulfinamide.
What is the SMILES notation for N-[4-[3-[(5-chloro-2-methoxyanilino)methyl]-2,2-dimethylcyclopropyl]phenyl]methanesulfinamide?
The canonical SMILES for N-[4-[3-[(5-chloro-2-methoxyanilino)methyl]-2,2-dimethylcyclopropyl]phenyl]methanesulfinamide is COc1ccc(Cl)cc1NCC1C(c2ccc(NS(C)=O)cc2)C1(C)C.
What is the InChIKey of N-[4-[3-[(5-chloro-2-methoxyanilino)methyl]-2,2-dimethylcyclopropyl]phenyl]methanesulfinamide?
The InChIKey is ATPRXAYROWXNOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN2O2S/c1-20(2)16(12-22-17-11-14(21)7-10-18(17)25-3)19(20)13-5-8-15(9-6-13)23-26(4)24/h5-11,16,19,22-23H,12H2,1-4H3.
What are the key properties of N-[4-[3-[(5-chloro-2-methoxyanilino)methyl]-2,2-dimethylcyclopropyl]phenyl]methanesulfinamide?
N-[4-[3-[(5-chloro-2-methoxyanilino)methyl]-2,2-dimethylcyclopropyl]phenyl]methanesulfinamide has a molecular weight of 392.95 g/mol, XLogP of 4.91, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-[(5-chloro-2-methoxyanilino)methyl]-2,2-dimethylcyclopropyl]phenyl]methanesulfinamide is sourced from PubChem (CID 123523170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).