2-(cyclohexylamino)-4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethoxy]phenyl]-N-methylsulfonylbenzamide

C30H37N3O5S — CID 69103611

IUPAC2-(cyclohexylamino)-4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethoxy]phenyl]-N-methylsulfonylbenzamide
SMILESCS(=O)(=O)NC(=O)c1ccc(-c2ccc(OCCNC[C@@H](O)c3ccccc3)cc2)cc1NC1CCCCC1
InChIInChI=1S/C30H37N3O5S/c1-39(36,37)33-30(35)27-17-14-24(20-28(27)32-25-10-6-3-7-11-25)22-12-15-26(16-13-22)38-19-18-31-21-29(34)23-8-4-2-5-9-23/h2,4-5,8-9,12-17,20,25,29,31-32,34H,3,6-7,10-11,18-19,21H2,1H3,(H,33,35)/t29-/m1/s1
InChIKeyKDHBWKYMKFODOI-GDLZYMKVSA-N
MW551.71 g/mol
LogP4.49
Rot. Bonds12

About 2-(cyclohexylamino)-4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethoxy]phenyl]-N-methylsulfonylbenzamide

2-(cyclohexylamino)-4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethoxy]phenyl]-N-methylsulfonylbenzamide (PubChem CID 69103611) has the molecular formula C30H37N3O5S and a molecular weight of 551.71 g/mol. Its IUPAC name is 2-(cyclohexylamino)-4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethoxy]phenyl]-N-methylsulfonylbenzamide.

Molecular Properties

Compound Name2-(cyclohexylamino)-4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethoxy]phenyl]-N-methylsulfonylbenzamide
PubChem CID69103611
Molecular FormulaC30H37N3O5S
Molecular Weight551.71 g/mol
Exact Mass551.25
IUPAC Name2-(cyclohexylamino)-4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethoxy]phenyl]-N-methylsulfonylbenzamide
SMILESCS(=O)(=O)NC(=O)c1ccc(-c2ccc(OCCNC[C@@H](O)c3ccccc3)cc2)cc1NC1CCCCC1
InChIInChI=1S/C30H37N3O5S/c1-39(36,37)33-30(35)27-17-14-24(20-28(27)32-25-10-6-3-7-11-25)22-12-15-26(16-13-22)38-19-18-31-21-29(34)23-8-4-2-5-9-23/h2,4-5,8-9,12-17,20,25,29,31-32,34H,3,6-7,10-11,18-19,21H2,1H3,(H,33,35)/t29-/m1/s1
InChIKeyKDHBWKYMKFODOI-GDLZYMKVSA-N
XLogP4.49
TPSA116.76 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.71
LogP ≤ 54.49
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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Related Compounds

4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethoxy]phenyl]-N-methylsulfonyl-2-propoxybenzamide
CID 69102903
4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethoxy]phenyl]-2-(2-methylpropyl)-N-methylsulfonylbenzamide
CID 69103384
4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethoxy]phenyl]-2-(2-methylpropyl)-N-methylsulfonylbenzamide;hydrochloride
CID 69103383
2-cyclopentyl-4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethoxy]phenyl]-N-(3-hydroxypropylsulfonyl)benzamide;hydrochloride
CID 67097396
4-[4-[2-[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]amino]ethoxy]phenyl]-N-methylsulfonyl-2-propan-2-yloxybenzamide
CID 69104155
4-[4-[2-[[(2R)-2-(4-aminophenyl)-2-hydroxyethyl]amino]ethoxy]phenyl]-2-(2-methylpropyl)-N-methylsulfonylbenzamide
CID 69102604
4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-(2-methoxyethoxy)-N-methylsulfonylbenzamide;hydrochloride
CID 69103515
2-ethylsulfanyl-4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-methylsulfonylbenzamide
CID 69104339
2-(2-ethoxyethylamino)-4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-methylsulfonylbenzamide;dihydrochloride
CID 69102972
4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-(2,2,2-trifluoroethoxy)benzamide
CID 69103679
2-cyclohexyloxy-N-(2-hydroxyethylsulfonyl)-4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]benzamide
CID 67098050
2-cyclohexyloxy-4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-(3-hydroxypropylsulfonyl)benzamide
CID 67098009

Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexylamino)-4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethoxy]phenyl]-N-methylsulfonylbenzamide?
The IUPAC name of 2-(cyclohexylamino)-4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethoxy]phenyl]-N-methylsulfonylbenzamide (CID 69103611) is 2-(cyclohexylamino)-4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethoxy]phenyl]-N-methylsulfonylbenzamide.
What is the SMILES notation for 2-(cyclohexylamino)-4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethoxy]phenyl]-N-methylsulfonylbenzamide?
The canonical SMILES for 2-(cyclohexylamino)-4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethoxy]phenyl]-N-methylsulfonylbenzamide is CS(=O)(=O)NC(=O)c1ccc(-c2ccc(OCCNC[C@@H](O)c3ccccc3)cc2)cc1NC1CCCCC1.
What is the InChIKey of 2-(cyclohexylamino)-4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethoxy]phenyl]-N-methylsulfonylbenzamide?
The InChIKey is KDHBWKYMKFODOI-GDLZYMKVSA-N. The full InChI is InChI=1S/C30H37N3O5S/c1-39(36,37)33-30(35)27-17-14-24(20-28(27)32-25-10-6-3-7-11-25)22-12-15-26(16-13-22)38-19-18-31-21-29(34)23-8-4-2-5-9-23/h2,4-5,8-9,12-17,20,25,29,31-32,34H,3,6-7,10-11,18-19,21H2,1H3,(H,33,35)/t29-/m1/s1.
What are the key properties of 2-(cyclohexylamino)-4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethoxy]phenyl]-N-methylsulfonylbenzamide?
2-(cyclohexylamino)-4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethoxy]phenyl]-N-methylsulfonylbenzamide has a molecular weight of 551.71 g/mol, XLogP of 4.49, 12 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-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethoxy]phenyl]-N-methylsulfonylbenzamide is sourced from PubChem (CID 69103611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).