1-[(2S)-1-[4-(3-amino-4-methyl-1H-indazol-5-yl)-3-methylphenyl]sulfonylpyrrolidin-2-yl]ethanol

C21H26N4O3S — CID 134362215

IUPAC1-[(2S)-1-[4-(3-amino-4-methyl-1H-indazol-5-yl)-3-methylphenyl]sulfonylpyrrolidin-2-yl]ethanol
SMILESCc1cc(S(=O)(=O)N2CCC[C@H]2C(C)O)ccc1-c1ccc2[nH]nc(N)c2c1C
InChIInChI=1S/C21H26N4O3S/c1-12-11-15(29(27,28)25-10-4-5-19(25)14(3)26)6-7-16(12)17-8-9-18-20(13(17)2)21(22)24-23-18/h6-9,11,14,19,26H,4-5,10H2,1-3H3,(H3,22,23,24)/t14?,19-/m0/s1
InChIKeyYSELJDLLSZEKOB-PKDNWHCCSA-N
MW414.53 g/mol
LogP2.96
Rot. Bonds4

About 1-[(2S)-1-[4-(3-amino-4-methyl-1H-indazol-5-yl)-3-methylphenyl]sulfonylpyrrolidin-2-yl]ethanol

1-[(2S)-1-[4-(3-amino-4-methyl-1H-indazol-5-yl)-3-methylphenyl]sulfonylpyrrolidin-2-yl]ethanol (PubChem CID 134362215) has the molecular formula C21H26N4O3S and a molecular weight of 414.53 g/mol. Its IUPAC name is 1-[(2S)-1-[4-(3-amino-4-methyl-1H-indazol-5-yl)-3-methylphenyl]sulfonylpyrrolidin-2-yl]ethanol.

Molecular Properties

Compound Name1-[(2S)-1-[4-(3-amino-4-methyl-1H-indazol-5-yl)-3-methylphenyl]sulfonylpyrrolidin-2-yl]ethanol
PubChem CID134362215
Molecular FormulaC21H26N4O3S
Molecular Weight414.53 g/mol
Exact Mass414.17
IUPAC Name1-[(2S)-1-[4-(3-amino-4-methyl-1H-indazol-5-yl)-3-methylphenyl]sulfonylpyrrolidin-2-yl]ethanol
SMILESCc1cc(S(=O)(=O)N2CCC[C@H]2C(C)O)ccc1-c1ccc2[nH]nc(N)c2c1C
InChIInChI=1S/C21H26N4O3S/c1-12-11-15(29(27,28)25-10-4-5-19(25)14(3)26)6-7-16(12)17-8-9-18-20(13(17)2)21(22)24-23-18/h6-9,11,14,19,26H,4-5,10H2,1-3H3,(H3,22,23,24)/t14?,19-/m0/s1
InChIKeyYSELJDLLSZEKOB-PKDNWHCCSA-N
XLogP2.96
TPSA112.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

[1-[4-(3-amino-4-methyl-1H-indazol-5-yl)-3-methylphenyl]sulfonyl-4,4-difluoropyrrolidin-2-yl]methanol
CID 134362223
1-[4-(3-amino-4-methyl-1H-indazol-5-yl)-3-methylphenyl]sulfonyl-4,4-difluoropyrrolidine-2-carboxamide
CID 134362219
4-(3-amino-4-methyl-1H-indazol-5-yl)-N-(3-hydroxycyclohexyl)-3-methylbenzenesulfonamide
CID 134362071
4-(3-amino-4-methyl-1H-indazol-5-yl)-N-(3-hydroxy-1-methylcyclobutyl)-3-methylbenzenesulfonamide
CID 134362198
[1-[4-(3-amino-4-chloro-1H-indazol-5-yl)-3-methylphenyl]sulfonyl-4,4-difluoropyrrolidin-2-yl]methanol
CID 134362385
4-(3-amino-4-methyl-1H-indazol-5-yl)-N-(3-ethyl-3-hydroxycyclobutyl)-3-methylbenzenesulfonamide
CID 134362264
1-[1-(4-bromo-3-methylphenyl)sulfonylpiperidin-2-yl]ethanamine
CID 63254819
2-fluoro-4-(2-propan-2-ylpyrrolidin-1-yl)sulfonylaniline
CID 82844266
(2S)-2-[(1S)-1-iodoethyl]-1-(4-methylphenyl)sulfonylpyrrolidine
CID 101191700
[(2S)-1-[4-(3-amino-4-chloro-1H-indazol-5-yl)-3-chlorophenyl]sulfonyl-4,4-difluoropyrrolidin-2-yl]methanol
CID 134362007
2-methyl-5-(2-methylpyrrolidin-1-yl)sulfonylaniline
CID 54881931
4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)-2-methylaniline
CID 65319145

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-[4-(3-amino-4-methyl-1H-indazol-5-yl)-3-methylphenyl]sulfonylpyrrolidin-2-yl]ethanol?
The IUPAC name of 1-[(2S)-1-[4-(3-amino-4-methyl-1H-indazol-5-yl)-3-methylphenyl]sulfonylpyrrolidin-2-yl]ethanol (CID 134362215) is 1-[(2S)-1-[4-(3-amino-4-methyl-1H-indazol-5-yl)-3-methylphenyl]sulfonylpyrrolidin-2-yl]ethanol.
What is the SMILES notation for 1-[(2S)-1-[4-(3-amino-4-methyl-1H-indazol-5-yl)-3-methylphenyl]sulfonylpyrrolidin-2-yl]ethanol?
The canonical SMILES for 1-[(2S)-1-[4-(3-amino-4-methyl-1H-indazol-5-yl)-3-methylphenyl]sulfonylpyrrolidin-2-yl]ethanol is Cc1cc(S(=O)(=O)N2CCC[C@H]2C(C)O)ccc1-c1ccc2[nH]nc(N)c2c1C.
What is the InChIKey of 1-[(2S)-1-[4-(3-amino-4-methyl-1H-indazol-5-yl)-3-methylphenyl]sulfonylpyrrolidin-2-yl]ethanol?
The InChIKey is YSELJDLLSZEKOB-PKDNWHCCSA-N. The full InChI is InChI=1S/C21H26N4O3S/c1-12-11-15(29(27,28)25-10-4-5-19(25)14(3)26)6-7-16(12)17-8-9-18-20(13(17)2)21(22)24-23-18/h6-9,11,14,19,26H,4-5,10H2,1-3H3,(H3,22,23,24)/t14?,19-/m0/s1.
What are the key properties of 1-[(2S)-1-[4-(3-amino-4-methyl-1H-indazol-5-yl)-3-methylphenyl]sulfonylpyrrolidin-2-yl]ethanol?
1-[(2S)-1-[4-(3-amino-4-methyl-1H-indazol-5-yl)-3-methylphenyl]sulfonylpyrrolidin-2-yl]ethanol has a molecular weight of 414.53 g/mol, XLogP of 2.96, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1-[4-(3-amino-4-methyl-1H-indazol-5-yl)-3-methylphenyl]sulfonylpyrrolidin-2-yl]ethanol is sourced from PubChem (CID 134362215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).