2-[[4-[(2R)-3-[[4-(4-chloro-2-methylphenyl)cyclohexa-1,3-dien-1-yl]amino]-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid

C37H41ClN2O5S — CID 163583763

About 2-[[4-[(2R)-3-[[4-(4-chloro-2-methylphenyl)cyclohexa-1,3-dien-1-yl]amino]-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid

2-[[4-[(2R)-3-[[4-(4-chloro-2-methylphenyl)cyclohexa-1,3-dien-1-yl]amino]-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid (PubChem CID 163583763) has the molecular formula C37H41ClN2O5S and a molecular weight of 661.26 g/mol. Its IUPAC name is 2-[[4-[(2R)-3-[[4-(4-chloro-2-methylphenyl)cyclohexa-1,3-dien-1-yl]amino]-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid.

Molecular Properties

• Compound Name: 2-[[4-[(2R)-3-[[4-(4-chloro-2-methylphenyl)cyclohexa-1,3-dien-1-yl]amino]-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid
• PubChem CID: 163583763
• Molecular Formula: C37H41ClN2O5S
• Molecular Weight: 661.26 g/mol
• Exact Mass: 660.24
• IUPAC Name: 2-[[4-[(2R)-3-[[4-(4-chloro-2-methylphenyl)cyclohexa-1,3-dien-1-yl]amino]-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid
• SMILES: Cc1cc(Cl)ccc1C1=CC=C(NC(=O)[C@H](Cc2ccc(C(=O)NCCS(=O)(=O)O)cc2)c2ccc(/C=C/C(C)(C)C)cc2)CC1
• InChI: InChI=1S/C37H41ClN2O5S/c1-25-23-31(38)15-18-33(25)28-13-16-32(17-14-28)40-36(42)34(29-9-5-26(6-10-29)19-20-37(2,3)4)24-27-7-11-30(12-8-27)35(41)39-21-22-46(43,44)45/h5-13,15-16,18-20,23,34H,14,17,21-22,24H2,1-4H3,(H,39,41)(H,40,42)(H,43,44,45)/b20-19+/t34-/m1/s1
• InChIKey: GJTGDGHUQFAYHW-KKDNCDEASA-N
• XLogP: 7.53
• TPSA: 112.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.26
LogP ≤ 5	7.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2R)-3-[[4-(4-chloro-2-methylphenyl)cyclohexa-1,3-dien-1-yl]amino]-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid?

The IUPAC name of 2-[[4-[(2R)-3-[[4-(4-chloro-2-methylphenyl)cyclohexa-1,3-dien-1-yl]amino]-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid (CID 163583763) is 2-[[4-[(2R)-3-[[4-(4-chloro-2-methylphenyl)cyclohexa-1,3-dien-1-yl]amino]-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid.

What is the SMILES notation for 2-[[4-[(2R)-3-[[4-(4-chloro-2-methylphenyl)cyclohexa-1,3-dien-1-yl]amino]-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid?

The canonical SMILES for 2-[[4-[(2R)-3-[[4-(4-chloro-2-methylphenyl)cyclohexa-1,3-dien-1-yl]amino]-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid is Cc1cc(Cl)ccc1C1=CC=C(NC(=O)[C@H](Cc2ccc(C(=O)NCCS(=O)(=O)O)cc2)c2ccc(/C=C/C(C)(C)C)cc2)CC1.

What is the InChIKey of 2-[[4-[(2R)-3-[[4-(4-chloro-2-methylphenyl)cyclohexa-1,3-dien-1-yl]amino]-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid?

The InChIKey is GJTGDGHUQFAYHW-KKDNCDEASA-N. The full InChI is InChI=1S/C37H41ClN2O5S/c1-25-23-31(38)15-18-33(25)28-13-16-32(17-14-28)40-36(42)34(29-9-5-26(6-10-29)19-20-37(2,3)4)24-27-7-11-30(12-8-27)35(41)39-21-22-46(43,44)45/h5-13,15-16,18-20,23,34H,14,17,21-22,24H2,1-4H3,(H,39,41)(H,40,42)(H,43,44,45)/b20-19+/t34-/m1/s1.

What are the key properties of 2-[[4-[(2R)-3-[[4-(4-chloro-2-methylphenyl)cyclohexa-1,3-dien-1-yl]amino]-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid?

2-[[4-[(2R)-3-[[4-(4-chloro-2-methylphenyl)cyclohexa-1,3-dien-1-yl]amino]-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid has a molecular weight of 661.26 g/mol, XLogP of 7.53, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[(2R)-3-[[4-(4-chloro-2-methylphenyl)cyclohexa-1,3-dien-1-yl]amino]-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid is sourced from PubChem (CID 163583763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).