N-[(2R)-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylethyl]benzenesulfonamide

C25H24N4O2S2 — CID 40942789

IUPACN-[(2R)-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylethyl]benzenesulfonamide
SMILESO=S(=O)(NC[C@H](Sc1nnc(C2CC2)n1-c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C25H24N4O2S2/c30-33(31,22-14-8-3-9-15-22)26-18-23(19-10-4-1-5-11-19)32-25-28-27-24(20-16-17-20)29(25)21-12-6-2-7-13-21/h1-15,20,23,26H,16-18H2/t23-/m0/s1
InChIKeyITEWOUIIDBPEHH-QHCPKHFHSA-N
MW476.63 g/mol
LogP4.96
Rot. Bonds9

About N-[(2R)-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylethyl]benzenesulfonamide

N-[(2R)-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylethyl]benzenesulfonamide (PubChem CID 40942789) has the molecular formula C25H24N4O2S2 and a molecular weight of 476.63 g/mol. Its IUPAC name is N-[(2R)-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylethyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[(2R)-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylethyl]benzenesulfonamide
PubChem CID40942789
Molecular FormulaC25H24N4O2S2
Molecular Weight476.63 g/mol
Exact Mass476.13
IUPAC NameN-[(2R)-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylethyl]benzenesulfonamide
SMILESO=S(=O)(NC[C@H](Sc1nnc(C2CC2)n1-c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C25H24N4O2S2/c30-33(31,22-14-8-3-9-15-22)26-18-23(19-10-4-1-5-11-19)32-25-28-27-24(20-16-17-20)29(25)21-12-6-2-7-13-21/h1-15,20,23,26H,16-18H2/t23-/m0/s1
InChIKeyITEWOUIIDBPEHH-QHCPKHFHSA-N
XLogP4.96
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.63
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylethyl]benzenesulfonamide?
The IUPAC name of N-[(2R)-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylethyl]benzenesulfonamide (CID 40942789) is N-[(2R)-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylethyl]benzenesulfonamide.
What is the SMILES notation for N-[(2R)-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylethyl]benzenesulfonamide?
The canonical SMILES for N-[(2R)-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylethyl]benzenesulfonamide is O=S(=O)(NC[C@H](Sc1nnc(C2CC2)n1-c1ccccc1)c1ccccc1)c1ccccc1.
What is the InChIKey of N-[(2R)-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylethyl]benzenesulfonamide?
The InChIKey is ITEWOUIIDBPEHH-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H24N4O2S2/c30-33(31,22-14-8-3-9-15-22)26-18-23(19-10-4-1-5-11-19)32-25-28-27-24(20-16-17-20)29(25)21-12-6-2-7-13-21/h1-15,20,23,26H,16-18H2/t23-/m0/s1.
What are the key properties of N-[(2R)-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylethyl]benzenesulfonamide?
N-[(2R)-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylethyl]benzenesulfonamide has a molecular weight of 476.63 g/mol, XLogP of 4.96, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylethyl]benzenesulfonamide is sourced from PubChem (CID 40942789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).