[2-[2-(aminomethyl)-6-chloro-4-(4-methylsulfonylphenyl)phenyl]sulfanyl-3-pyridinyl]methanol

C20H19ClN2O3S2 — CID 129079099

IUPAC[2-[2-(aminomethyl)-6-chloro-4-(4-methylsulfonylphenyl)phenyl]sulfanyl-3-pyridinyl]methanol
SMILESCS(=O)(=O)c1ccc(-c2cc(Cl)c(Sc3ncccc3CO)c(CN)c2)cc1
InChIInChI=1S/C20H19ClN2O3S2/c1-28(25,26)17-6-4-13(5-7-17)15-9-16(11-22)19(18(21)10-15)27-20-14(12-24)3-2-8-23-20/h2-10,24H,11-12,22H2,1H3
InChIKeyOVVITZDCMFTSJZ-UHFFFAOYSA-N
MW434.97 g/mol
LogP3.91
Rot. Bonds6

About [2-[2-(aminomethyl)-6-chloro-4-(4-methylsulfonylphenyl)phenyl]sulfanyl-3-pyridinyl]methanol

[2-[2-(aminomethyl)-6-chloro-4-(4-methylsulfonylphenyl)phenyl]sulfanyl-3-pyridinyl]methanol (PubChem CID 129079099) has the molecular formula C20H19ClN2O3S2 and a molecular weight of 434.97 g/mol. Its IUPAC name is [2-[2-(aminomethyl)-6-chloro-4-(4-methylsulfonylphenyl)phenyl]sulfanyl-3-pyridinyl]methanol.

Molecular Properties

Compound Name[2-[2-(aminomethyl)-6-chloro-4-(4-methylsulfonylphenyl)phenyl]sulfanyl-3-pyridinyl]methanol
PubChem CID129079099
Molecular FormulaC20H19ClN2O3S2
Molecular Weight434.97 g/mol
Exact Mass434.05
IUPAC Name[2-[2-(aminomethyl)-6-chloro-4-(4-methylsulfonylphenyl)phenyl]sulfanyl-3-pyridinyl]methanol
SMILESCS(=O)(=O)c1ccc(-c2cc(Cl)c(Sc3ncccc3CO)c(CN)c2)cc1
InChIInChI=1S/C20H19ClN2O3S2/c1-28(25,26)17-6-4-13(5-7-17)15-9-16(11-22)19(18(21)10-15)27-20-14(12-24)3-2-8-23-20/h2-10,24H,11-12,22H2,1H3
InChIKeyOVVITZDCMFTSJZ-UHFFFAOYSA-N
XLogP3.91
TPSA93.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.97
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[2-(aminomethyl)-6-chloro-4-(4-methylsulfonylphenyl)phenyl]sulfanyl-3-pyridinyl]methanol?
The IUPAC name of [2-[2-(aminomethyl)-6-chloro-4-(4-methylsulfonylphenyl)phenyl]sulfanyl-3-pyridinyl]methanol (CID 129079099) is [2-[2-(aminomethyl)-6-chloro-4-(4-methylsulfonylphenyl)phenyl]sulfanyl-3-pyridinyl]methanol.
What is the SMILES notation for [2-[2-(aminomethyl)-6-chloro-4-(4-methylsulfonylphenyl)phenyl]sulfanyl-3-pyridinyl]methanol?
The canonical SMILES for [2-[2-(aminomethyl)-6-chloro-4-(4-methylsulfonylphenyl)phenyl]sulfanyl-3-pyridinyl]methanol is CS(=O)(=O)c1ccc(-c2cc(Cl)c(Sc3ncccc3CO)c(CN)c2)cc1.
What is the InChIKey of [2-[2-(aminomethyl)-6-chloro-4-(4-methylsulfonylphenyl)phenyl]sulfanyl-3-pyridinyl]methanol?
The InChIKey is OVVITZDCMFTSJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O3S2/c1-28(25,26)17-6-4-13(5-7-17)15-9-16(11-22)19(18(21)10-15)27-20-14(12-24)3-2-8-23-20/h2-10,24H,11-12,22H2,1H3.
What are the key properties of [2-[2-(aminomethyl)-6-chloro-4-(4-methylsulfonylphenyl)phenyl]sulfanyl-3-pyridinyl]methanol?
[2-[2-(aminomethyl)-6-chloro-4-(4-methylsulfonylphenyl)phenyl]sulfanyl-3-pyridinyl]methanol has a molecular weight of 434.97 g/mol, XLogP of 3.91, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(aminomethyl)-6-chloro-4-(4-methylsulfonylphenyl)phenyl]sulfanyl-3-pyridinyl]methanol is sourced from PubChem (CID 129079099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).