2-[4-[(1S)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]sulfonylacetic acid

C21H21ClN2O6S — CID 155547066

IUPAC2-[4-[(1S)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]sulfonylacetic acid
SMILESCc1cc(Cl)c2cc(C(=O)N[C@H](CO)c3ccc(S(=O)(=O)CC(=O)O)cc3)n(C)c2c1
InChIInChI=1S/C21H21ClN2O6S/c1-12-7-16(22)15-9-19(24(2)18(15)8-12)21(28)23-17(10-25)13-3-5-14(6-4-13)31(29,30)11-20(26)27/h3-9,17,25H,10-11H2,1-2H3,(H,23,28)(H,26,27)/t17-/m1/s1
InChIKeyIRYAJNZVJASVSQ-QGZVFWFLSA-N
MW464.93 g/mol
LogP2.46
Rot. Bonds7

About 2-[4-[(1S)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]sulfonylacetic acid

2-[4-[(1S)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]sulfonylacetic acid (PubChem CID 155547066) has the molecular formula C21H21ClN2O6S and a molecular weight of 464.93 g/mol. Its IUPAC name is 2-[4-[(1S)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]sulfonylacetic acid.

Molecular Properties

Compound Name2-[4-[(1S)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]sulfonylacetic acid
PubChem CID155547066
Molecular FormulaC21H21ClN2O6S
Molecular Weight464.93 g/mol
Exact Mass464.08
IUPAC Name2-[4-[(1S)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]sulfonylacetic acid
SMILESCc1cc(Cl)c2cc(C(=O)N[C@H](CO)c3ccc(S(=O)(=O)CC(=O)O)cc3)n(C)c2c1
InChIInChI=1S/C21H21ClN2O6S/c1-12-7-16(22)15-9-19(24(2)18(15)8-12)21(28)23-17(10-25)13-3-5-14(6-4-13)31(29,30)11-20(26)27/h3-9,17,25H,10-11H2,1-2H3,(H,23,28)(H,26,27)/t17-/m1/s1
InChIKeyIRYAJNZVJASVSQ-QGZVFWFLSA-N
XLogP2.46
TPSA125.70 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.93
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1S)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]sulfonylacetic acid?
The IUPAC name of 2-[4-[(1S)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]sulfonylacetic acid (CID 155547066) is 2-[4-[(1S)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]sulfonylacetic acid.
What is the SMILES notation for 2-[4-[(1S)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]sulfonylacetic acid?
The canonical SMILES for 2-[4-[(1S)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]sulfonylacetic acid is Cc1cc(Cl)c2cc(C(=O)N[C@H](CO)c3ccc(S(=O)(=O)CC(=O)O)cc3)n(C)c2c1.
What is the InChIKey of 2-[4-[(1S)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]sulfonylacetic acid?
The InChIKey is IRYAJNZVJASVSQ-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H21ClN2O6S/c1-12-7-16(22)15-9-19(24(2)18(15)8-12)21(28)23-17(10-25)13-3-5-14(6-4-13)31(29,30)11-20(26)27/h3-9,17,25H,10-11H2,1-2H3,(H,23,28)(H,26,27)/t17-/m1/s1.
What are the key properties of 2-[4-[(1S)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]sulfonylacetic acid?
2-[4-[(1S)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]sulfonylacetic acid has a molecular weight of 464.93 g/mol, XLogP of 2.46, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1S)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]sulfonylacetic acid is sourced from PubChem (CID 155547066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).