2-(cyclohexylamino)-4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-N-methylsulfonylbenzamide;trihydrochloride

C29H39Cl3N4O4S — CID 42639493

IUPAC2-(cyclohexylamino)-4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-N-methylsulfonylbenzamide;trihydrochloride
SMILESCS(=O)(=O)NC(=O)c1ccc(-c2ccc(CCNC[C@H](O)c3cccnc3)cc2)cc1NC1CCCCC1.Cl.Cl.Cl
InChIInChI=1S/C29H36N4O4S.3ClH/c1-38(36,37)33-29(35)26-14-13-23(18-27(26)32-25-7-3-2-4-8-25)22-11-9-21(10-12-22)15-17-31-20-28(34)24-6-5-16-30-19-24;;;/h5-6,9-14,16,18-19,25,28,31-32,34H,2-4,7-8,15,17,20H2,1H3,(H,33,35);3*1H/t28-;;;/m0.../s1
InChIKeyYZKKOFUGVBFEQP-FPCIESGBSA-N
MW646.08 g/mol
LogP5.31
Rot. Bonds11

About 2-(cyclohexylamino)-4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-N-methylsulfonylbenzamide;trihydrochloride

2-(cyclohexylamino)-4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-N-methylsulfonylbenzamide;trihydrochloride (PubChem CID 42639493) has the molecular formula C29H39Cl3N4O4S and a molecular weight of 646.08 g/mol. Its IUPAC name is 2-(cyclohexylamino)-4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-N-methylsulfonylbenzamide;trihydrochloride.

Molecular Properties

Compound Name2-(cyclohexylamino)-4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-N-methylsulfonylbenzamide;trihydrochloride
PubChem CID42639493
Molecular FormulaC29H39Cl3N4O4S
Molecular Weight646.08 g/mol
Exact Mass644.18
IUPAC Name2-(cyclohexylamino)-4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-N-methylsulfonylbenzamide;trihydrochloride
SMILESCS(=O)(=O)NC(=O)c1ccc(-c2ccc(CCNC[C@H](O)c3cccnc3)cc2)cc1NC1CCCCC1.Cl.Cl.Cl
InChIInChI=1S/C29H36N4O4S.3ClH/c1-38(36,37)33-29(35)26-14-13-23(18-27(26)32-25-7-3-2-4-8-25)22-11-9-21(10-12-22)15-17-31-20-28(34)24-6-5-16-30-19-24;;;/h5-6,9-14,16,18-19,25,28,31-32,34H,2-4,7-8,15,17,20H2,1H3,(H,33,35);3*1H/t28-;;;/m0.../s1
InChIKeyYZKKOFUGVBFEQP-FPCIESGBSA-N
XLogP5.31
TPSA120.42 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.08
LogP ≤ 55.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexylamino)-4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-N-methylsulfonylbenzamide;trihydrochloride?
The IUPAC name of 2-(cyclohexylamino)-4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-N-methylsulfonylbenzamide;trihydrochloride (CID 42639493) is 2-(cyclohexylamino)-4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-N-methylsulfonylbenzamide;trihydrochloride.
What is the SMILES notation for 2-(cyclohexylamino)-4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-N-methylsulfonylbenzamide;trihydrochloride?
The canonical SMILES for 2-(cyclohexylamino)-4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-N-methylsulfonylbenzamide;trihydrochloride is CS(=O)(=O)NC(=O)c1ccc(-c2ccc(CCNC[C@H](O)c3cccnc3)cc2)cc1NC1CCCCC1.Cl.Cl.Cl.
What is the InChIKey of 2-(cyclohexylamino)-4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-N-methylsulfonylbenzamide;trihydrochloride?
The InChIKey is YZKKOFUGVBFEQP-FPCIESGBSA-N. The full InChI is InChI=1S/C29H36N4O4S.3ClH/c1-38(36,37)33-29(35)26-14-13-23(18-27(26)32-25-7-3-2-4-8-25)22-11-9-21(10-12-22)15-17-31-20-28(34)24-6-5-16-30-19-24;;;/h5-6,9-14,16,18-19,25,28,31-32,34H,2-4,7-8,15,17,20H2,1H3,(H,33,35);3*1H/t28-;;;/m0.../s1.
What are the key properties of 2-(cyclohexylamino)-4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-N-methylsulfonylbenzamide;trihydrochloride?
2-(cyclohexylamino)-4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-N-methylsulfonylbenzamide;trihydrochloride has a molecular weight of 646.08 g/mol, XLogP of 5.31, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexylamino)-4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-N-methylsulfonylbenzamide;trihydrochloride is sourced from PubChem (CID 42639493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).