(2S)-N-[4-(1-methylpyrazol-4-yl)phenyl]-2-phenyl-2-[2-(4-sulfamoylphenyl)ethylamino]acetamide

C26H27N5O3S — CID 139426241

IUPAC(2S)-N-[4-(1-methylpyrazol-4-yl)phenyl]-2-phenyl-2-[2-(4-sulfamoylphenyl)ethylamino]acetamide
SMILESCn1cc(-c2ccc(NC(=O)[C@@H](NCCc3ccc(S(N)(=O)=O)cc3)c3ccccc3)cc2)cn1
InChIInChI=1S/C26H27N5O3S/c1-31-18-22(17-29-31)20-9-11-23(12-10-20)30-26(32)25(21-5-3-2-4-6-21)28-16-15-19-7-13-24(14-8-19)35(27,33)34/h2-14,17-18,25,28H,15-16H2,1H3,(H,30,32)(H2,27,33,34)/t25-/m0/s1
InChIKeyDXLYXPVOXQYEPG-VWLOTQADSA-N
MW489.60 g/mol
LogP3.25
Rot. Bonds9

About (2S)-N-[4-(1-methylpyrazol-4-yl)phenyl]-2-phenyl-2-[2-(4-sulfamoylphenyl)ethylamino]acetamide

(2S)-N-[4-(1-methylpyrazol-4-yl)phenyl]-2-phenyl-2-[2-(4-sulfamoylphenyl)ethylamino]acetamide (PubChem CID 139426241) has the molecular formula C26H27N5O3S and a molecular weight of 489.60 g/mol. Its IUPAC name is (2S)-N-[4-(1-methylpyrazol-4-yl)phenyl]-2-phenyl-2-[2-(4-sulfamoylphenyl)ethylamino]acetamide.

Molecular Properties

Compound Name(2S)-N-[4-(1-methylpyrazol-4-yl)phenyl]-2-phenyl-2-[2-(4-sulfamoylphenyl)ethylamino]acetamide
PubChem CID139426241
Molecular FormulaC26H27N5O3S
Molecular Weight489.60 g/mol
Exact Mass489.18
IUPAC Name(2S)-N-[4-(1-methylpyrazol-4-yl)phenyl]-2-phenyl-2-[2-(4-sulfamoylphenyl)ethylamino]acetamide
SMILESCn1cc(-c2ccc(NC(=O)[C@@H](NCCc3ccc(S(N)(=O)=O)cc3)c3ccccc3)cc2)cn1
InChIInChI=1S/C26H27N5O3S/c1-31-18-22(17-29-31)20-9-11-23(12-10-20)30-26(32)25(21-5-3-2-4-6-21)28-16-15-19-7-13-24(14-8-19)35(27,33)34/h2-14,17-18,25,28H,15-16H2,1H3,(H,30,32)(H2,27,33,34)/t25-/m0/s1
InChIKeyDXLYXPVOXQYEPG-VWLOTQADSA-N
XLogP3.25
TPSA119.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.60
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-(1-methylpyrazol-4-yl)phenyl]-2-phenyl-2-[2-(4-sulfamoylphenyl)ethylamino]acetamide?
The IUPAC name of (2S)-N-[4-(1-methylpyrazol-4-yl)phenyl]-2-phenyl-2-[2-(4-sulfamoylphenyl)ethylamino]acetamide (CID 139426241) is (2S)-N-[4-(1-methylpyrazol-4-yl)phenyl]-2-phenyl-2-[2-(4-sulfamoylphenyl)ethylamino]acetamide.
What is the SMILES notation for (2S)-N-[4-(1-methylpyrazol-4-yl)phenyl]-2-phenyl-2-[2-(4-sulfamoylphenyl)ethylamino]acetamide?
The canonical SMILES for (2S)-N-[4-(1-methylpyrazol-4-yl)phenyl]-2-phenyl-2-[2-(4-sulfamoylphenyl)ethylamino]acetamide is Cn1cc(-c2ccc(NC(=O)[C@@H](NCCc3ccc(S(N)(=O)=O)cc3)c3ccccc3)cc2)cn1.
What is the InChIKey of (2S)-N-[4-(1-methylpyrazol-4-yl)phenyl]-2-phenyl-2-[2-(4-sulfamoylphenyl)ethylamino]acetamide?
The InChIKey is DXLYXPVOXQYEPG-VWLOTQADSA-N. The full InChI is InChI=1S/C26H27N5O3S/c1-31-18-22(17-29-31)20-9-11-23(12-10-20)30-26(32)25(21-5-3-2-4-6-21)28-16-15-19-7-13-24(14-8-19)35(27,33)34/h2-14,17-18,25,28H,15-16H2,1H3,(H,30,32)(H2,27,33,34)/t25-/m0/s1.
What are the key properties of (2S)-N-[4-(1-methylpyrazol-4-yl)phenyl]-2-phenyl-2-[2-(4-sulfamoylphenyl)ethylamino]acetamide?
(2S)-N-[4-(1-methylpyrazol-4-yl)phenyl]-2-phenyl-2-[2-(4-sulfamoylphenyl)ethylamino]acetamide has a molecular weight of 489.60 g/mol, XLogP of 3.25, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-(1-methylpyrazol-4-yl)phenyl]-2-phenyl-2-[2-(4-sulfamoylphenyl)ethylamino]acetamide is sourced from PubChem (CID 139426241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).