N-[(2S)-1-[2-[5-chloro-2-(tetrazol-1-yl)phenyl]ethylamino]-1-oxo-3-phenylpropan-2-yl]-4-sulfamoylbenzamide

C25H24ClN7O4S — CID 59402181

IUPACN-[(2S)-1-[2-[5-chloro-2-(tetrazol-1-yl)phenyl]ethylamino]-1-oxo-3-phenylpropan-2-yl]-4-sulfamoylbenzamide
SMILESNS(=O)(=O)c1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)NCCc2cc(Cl)ccc2-n2cnnn2)cc1
InChIInChI=1S/C25H24ClN7O4S/c26-20-8-11-23(33-16-29-31-32-33)19(15-20)12-13-28-25(35)22(14-17-4-2-1-3-5-17)30-24(34)18-6-9-21(10-7-18)38(27,36)37/h1-11,15-16,22H,12-14H2,(H,28,35)(H,30,34)(H2,27,36,37)/t22-/m0/s1
InChIKeyYSZBEKYQDOWFDP-QFIPXVFZSA-N
MW554.03 g/mol
LogP1.66
Rot. Bonds10

About N-[(2S)-1-[2-[5-chloro-2-(tetrazol-1-yl)phenyl]ethylamino]-1-oxo-3-phenylpropan-2-yl]-4-sulfamoylbenzamide

N-[(2S)-1-[2-[5-chloro-2-(tetrazol-1-yl)phenyl]ethylamino]-1-oxo-3-phenylpropan-2-yl]-4-sulfamoylbenzamide (PubChem CID 59402181) has the molecular formula C25H24ClN7O4S and a molecular weight of 554.03 g/mol. Its IUPAC name is N-[(2S)-1-[2-[5-chloro-2-(tetrazol-1-yl)phenyl]ethylamino]-1-oxo-3-phenylpropan-2-yl]-4-sulfamoylbenzamide.

Molecular Properties

Compound NameN-[(2S)-1-[2-[5-chloro-2-(tetrazol-1-yl)phenyl]ethylamino]-1-oxo-3-phenylpropan-2-yl]-4-sulfamoylbenzamide
PubChem CID59402181
Molecular FormulaC25H24ClN7O4S
Molecular Weight554.03 g/mol
Exact Mass553.13
IUPAC NameN-[(2S)-1-[2-[5-chloro-2-(tetrazol-1-yl)phenyl]ethylamino]-1-oxo-3-phenylpropan-2-yl]-4-sulfamoylbenzamide
SMILESNS(=O)(=O)c1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)NCCc2cc(Cl)ccc2-n2cnnn2)cc1
InChIInChI=1S/C25H24ClN7O4S/c26-20-8-11-23(33-16-29-31-32-33)19(15-20)12-13-28-25(35)22(14-17-4-2-1-3-5-17)30-24(34)18-6-9-21(10-7-18)38(27,36)37/h1-11,15-16,22H,12-14H2,(H,28,35)(H,30,34)(H2,27,36,37)/t22-/m0/s1
InChIKeyYSZBEKYQDOWFDP-QFIPXVFZSA-N
XLogP1.66
TPSA161.96 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.03
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[2-[5-chloro-2-(tetrazol-1-yl)phenyl]ethylamino]-1-oxo-3-phenylpropan-2-yl]-4-sulfamoylbenzamide?
The IUPAC name of N-[(2S)-1-[2-[5-chloro-2-(tetrazol-1-yl)phenyl]ethylamino]-1-oxo-3-phenylpropan-2-yl]-4-sulfamoylbenzamide (CID 59402181) is N-[(2S)-1-[2-[5-chloro-2-(tetrazol-1-yl)phenyl]ethylamino]-1-oxo-3-phenylpropan-2-yl]-4-sulfamoylbenzamide.
What is the SMILES notation for N-[(2S)-1-[2-[5-chloro-2-(tetrazol-1-yl)phenyl]ethylamino]-1-oxo-3-phenylpropan-2-yl]-4-sulfamoylbenzamide?
The canonical SMILES for N-[(2S)-1-[2-[5-chloro-2-(tetrazol-1-yl)phenyl]ethylamino]-1-oxo-3-phenylpropan-2-yl]-4-sulfamoylbenzamide is NS(=O)(=O)c1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)NCCc2cc(Cl)ccc2-n2cnnn2)cc1.
What is the InChIKey of N-[(2S)-1-[2-[5-chloro-2-(tetrazol-1-yl)phenyl]ethylamino]-1-oxo-3-phenylpropan-2-yl]-4-sulfamoylbenzamide?
The InChIKey is YSZBEKYQDOWFDP-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H24ClN7O4S/c26-20-8-11-23(33-16-29-31-32-33)19(15-20)12-13-28-25(35)22(14-17-4-2-1-3-5-17)30-24(34)18-6-9-21(10-7-18)38(27,36)37/h1-11,15-16,22H,12-14H2,(H,28,35)(H,30,34)(H2,27,36,37)/t22-/m0/s1.
What are the key properties of N-[(2S)-1-[2-[5-chloro-2-(tetrazol-1-yl)phenyl]ethylamino]-1-oxo-3-phenylpropan-2-yl]-4-sulfamoylbenzamide?
N-[(2S)-1-[2-[5-chloro-2-(tetrazol-1-yl)phenyl]ethylamino]-1-oxo-3-phenylpropan-2-yl]-4-sulfamoylbenzamide has a molecular weight of 554.03 g/mol, XLogP of 1.66, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[2-[5-chloro-2-(tetrazol-1-yl)phenyl]ethylamino]-1-oxo-3-phenylpropan-2-yl]-4-sulfamoylbenzamide is sourced from PubChem (CID 59402181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).