4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-propan-2-ylsulfanyl-N-pyridin-3-ylsulfonylbenzamide

C31H33N3O4S2 — CID 11585472

IUPAC4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-propan-2-ylsulfanyl-N-pyridin-3-ylsulfonylbenzamide
SMILESCC(C)Sc1cc(-c2ccc(CCNC[C@H](O)c3ccccc3)cc2)ccc1C(=O)NS(=O)(=O)c1cccnc1
InChIInChI=1S/C31H33N3O4S2/c1-22(2)39-30-19-26(14-15-28(30)31(36)34-40(37,38)27-9-6-17-32-20-27)24-12-10-23(11-13-24)16-18-33-21-29(35)25-7-4-3-5-8-25/h3-15,17,19-20,22,29,33,35H,16,18,21H2,1-2H3,(H,34,36)/t29-/m0/s1
InChIKeyGCLQVQOVSYMJNS-LJAQVGFWSA-N
MW575.76 g/mol
LogP5.23
Rot. Bonds12

About 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-propan-2-ylsulfanyl-N-pyridin-3-ylsulfonylbenzamide

4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-propan-2-ylsulfanyl-N-pyridin-3-ylsulfonylbenzamide (PubChem CID 11585472) has the molecular formula C31H33N3O4S2 and a molecular weight of 575.76 g/mol. Its IUPAC name is 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-propan-2-ylsulfanyl-N-pyridin-3-ylsulfonylbenzamide.

Molecular Properties

Compound Name4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-propan-2-ylsulfanyl-N-pyridin-3-ylsulfonylbenzamide
PubChem CID11585472
Molecular FormulaC31H33N3O4S2
Molecular Weight575.76 g/mol
Exact Mass575.19
IUPAC Name4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-propan-2-ylsulfanyl-N-pyridin-3-ylsulfonylbenzamide
SMILESCC(C)Sc1cc(-c2ccc(CCNC[C@H](O)c3ccccc3)cc2)ccc1C(=O)NS(=O)(=O)c1cccnc1
InChIInChI=1S/C31H33N3O4S2/c1-22(2)39-30-19-26(14-15-28(30)31(36)34-40(37,38)27-9-6-17-32-20-27)24-12-10-23(11-13-24)16-18-33-21-29(35)25-7-4-3-5-8-25/h3-15,17,19-20,22,29,33,35H,16,18,21H2,1-2H3,(H,34,36)/t29-/m0/s1
InChIKeyGCLQVQOVSYMJNS-LJAQVGFWSA-N
XLogP5.23
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.76
LogP ≤ 55.23
H-Bond Donors ≤ 53
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 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-propan-2-ylsulfanyl-N-pyridin-3-ylsulfonylbenzamide?
The IUPAC name of 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-propan-2-ylsulfanyl-N-pyridin-3-ylsulfonylbenzamide (CID 11585472) is 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-propan-2-ylsulfanyl-N-pyridin-3-ylsulfonylbenzamide.
What is the SMILES notation for 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-propan-2-ylsulfanyl-N-pyridin-3-ylsulfonylbenzamide?
The canonical SMILES for 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-propan-2-ylsulfanyl-N-pyridin-3-ylsulfonylbenzamide is CC(C)Sc1cc(-c2ccc(CCNC[C@H](O)c3ccccc3)cc2)ccc1C(=O)NS(=O)(=O)c1cccnc1.
What is the InChIKey of 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-propan-2-ylsulfanyl-N-pyridin-3-ylsulfonylbenzamide?
The InChIKey is GCLQVQOVSYMJNS-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H33N3O4S2/c1-22(2)39-30-19-26(14-15-28(30)31(36)34-40(37,38)27-9-6-17-32-20-27)24-12-10-23(11-13-24)16-18-33-21-29(35)25-7-4-3-5-8-25/h3-15,17,19-20,22,29,33,35H,16,18,21H2,1-2H3,(H,34,36)/t29-/m0/s1.
What are the key properties of 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-propan-2-ylsulfanyl-N-pyridin-3-ylsulfonylbenzamide?
4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-propan-2-ylsulfanyl-N-pyridin-3-ylsulfonylbenzamide has a molecular weight of 575.76 g/mol, XLogP of 5.23, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-propan-2-ylsulfanyl-N-pyridin-3-ylsulfonylbenzamide is sourced from PubChem (CID 11585472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).