2-chloro-3-[[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]amino]-N,N-dimethylquinoxaline-6-sulfonamide

C20H23ClN4O3S — CID 96533884

IUPAC2-chloro-3-[[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]amino]-N,N-dimethylquinoxaline-6-sulfonamide
SMILESCOc1ccc(C)cc1[C@H](C)Nc1nc2cc(S(=O)(=O)N(C)C)ccc2nc1Cl
InChIInChI=1S/C20H23ClN4O3S/c1-12-6-9-18(28-5)15(10-12)13(2)22-20-19(21)23-16-8-7-14(11-17(16)24-20)29(26,27)25(3)4/h6-11,13H,1-5H3,(H,22,24)/t13-/m0/s1
InChIKeyAWXPTFHDUPLQGJ-ZDUSSCGKSA-N
MW434.95 g/mol
LogP4.02
Rot. Bonds6

About 2-chloro-3-[[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]amino]-N,N-dimethylquinoxaline-6-sulfonamide

2-chloro-3-[[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]amino]-N,N-dimethylquinoxaline-6-sulfonamide (PubChem CID 96533884) has the molecular formula C20H23ClN4O3S and a molecular weight of 434.95 g/mol. Its IUPAC name is 2-chloro-3-[[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]amino]-N,N-dimethylquinoxaline-6-sulfonamide.

Molecular Properties

Compound Name2-chloro-3-[[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]amino]-N,N-dimethylquinoxaline-6-sulfonamide
PubChem CID96533884
Molecular FormulaC20H23ClN4O3S
Molecular Weight434.95 g/mol
Exact Mass434.12
IUPAC Name2-chloro-3-[[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]amino]-N,N-dimethylquinoxaline-6-sulfonamide
SMILESCOc1ccc(C)cc1[C@H](C)Nc1nc2cc(S(=O)(=O)N(C)C)ccc2nc1Cl
InChIInChI=1S/C20H23ClN4O3S/c1-12-6-9-18(28-5)15(10-12)13(2)22-20-19(21)23-16-8-7-14(11-17(16)24-20)29(26,27)25(3)4/h6-11,13H,1-5H3,(H,22,24)/t13-/m0/s1
InChIKeyAWXPTFHDUPLQGJ-ZDUSSCGKSA-N
XLogP4.02
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.95
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2,3-dichloro-N,N-dimethylquinoxaline-6-sulfonamide
CID 24845953
2-chloro-N-[1-(2-methoxy-5-methylphenyl)ethyl]aniline
CID 43106627
1-N-[1-(2-methoxy-5-methylphenyl)ethyl]-4-N,4-N-dimethylbenzene-1,4-diamine
CID 43616973
1-ethylsulfonyl-N-[1-(2-methoxy-5-methylphenyl)ethyl]propan-2-amine
CID 115889898
[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl]-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]azanium
CID 8768901
5-chloro-2-fluoro-N-[1-(2-methoxy-5-methylphenyl)ethyl]aniline
CID 43438309
2-(4-chlorophenyl)sulfonyl-N-[1-(2-methoxy-5-methylphenyl)ethyl]acetamide
CID 51276088
N-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]-2-methylpyrazolo[1,5-a]quinazolin-5-amine
CID 94874302
N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]-2-methoxy-5-methylbenzamide
CID 9047184
3-chloro-N,7-dimethylquinoxalin-2-amine
CID 175634550
1-bromo-N-[1-(2-methoxy-5-methylphenyl)ethyl]methanesulfonamide
CID 83084664
3-chloro-5-fluoro-N-[1-(2-methoxy-5-methylphenyl)ethyl]aniline
CID 107364338

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-[[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]amino]-N,N-dimethylquinoxaline-6-sulfonamide?
The IUPAC name of 2-chloro-3-[[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]amino]-N,N-dimethylquinoxaline-6-sulfonamide (CID 96533884) is 2-chloro-3-[[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]amino]-N,N-dimethylquinoxaline-6-sulfonamide.
What is the SMILES notation for 2-chloro-3-[[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]amino]-N,N-dimethylquinoxaline-6-sulfonamide?
The canonical SMILES for 2-chloro-3-[[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]amino]-N,N-dimethylquinoxaline-6-sulfonamide is COc1ccc(C)cc1[C@H](C)Nc1nc2cc(S(=O)(=O)N(C)C)ccc2nc1Cl.
What is the InChIKey of 2-chloro-3-[[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]amino]-N,N-dimethylquinoxaline-6-sulfonamide?
The InChIKey is AWXPTFHDUPLQGJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H23ClN4O3S/c1-12-6-9-18(28-5)15(10-12)13(2)22-20-19(21)23-16-8-7-14(11-17(16)24-20)29(26,27)25(3)4/h6-11,13H,1-5H3,(H,22,24)/t13-/m0/s1.
What are the key properties of 2-chloro-3-[[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]amino]-N,N-dimethylquinoxaline-6-sulfonamide?
2-chloro-3-[[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]amino]-N,N-dimethylquinoxaline-6-sulfonamide has a molecular weight of 434.95 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-[[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]amino]-N,N-dimethylquinoxaline-6-sulfonamide is sourced from PubChem (CID 96533884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).