N-[1-[(3E,5E)-6-amino-3-[(4-tert-butylphenyl)sulfonylamino]-5-chlorohexa-1,3,5-trien-2-yl]pyrazol-4-yl]acetamide

C21H26ClN5O3S — CID 89199744

IUPACN-[1-[(3E,5E)-6-amino-3-[(4-tert-butylphenyl)sulfonylamino]-5-chlorohexa-1,3,5-trien-2-yl]pyrazol-4-yl]acetamide
SMILESC=C(/C(=C\C(Cl)=C/N)NS(=O)(=O)c1ccc(C(C)(C)C)cc1)n1cc(NC(C)=O)cn1
InChIInChI=1S/C21H26ClN5O3S/c1-14(27-13-18(12-24-27)25-15(2)28)20(10-17(22)11-23)26-31(29,30)19-8-6-16(7-9-19)21(3,4)5/h6-13,26H,1,23H2,2-5H3,(H,25,28)/b17-11+,20-10+
InChIKeyJEAQMIMEXHJRSZ-RKWXGRKISA-N
MW463.99 g/mol
LogP3.51
Rot. Bonds7

About N-[1-[(3E,5E)-6-amino-3-[(4-tert-butylphenyl)sulfonylamino]-5-chlorohexa-1,3,5-trien-2-yl]pyrazol-4-yl]acetamide

N-[1-[(3E,5E)-6-amino-3-[(4-tert-butylphenyl)sulfonylamino]-5-chlorohexa-1,3,5-trien-2-yl]pyrazol-4-yl]acetamide (PubChem CID 89199744) has the molecular formula C21H26ClN5O3S and a molecular weight of 463.99 g/mol. Its IUPAC name is N-[1-[(3E,5E)-6-amino-3-[(4-tert-butylphenyl)sulfonylamino]-5-chlorohexa-1,3,5-trien-2-yl]pyrazol-4-yl]acetamide.

Molecular Properties

Compound NameN-[1-[(3E,5E)-6-amino-3-[(4-tert-butylphenyl)sulfonylamino]-5-chlorohexa-1,3,5-trien-2-yl]pyrazol-4-yl]acetamide
PubChem CID89199744
Molecular FormulaC21H26ClN5O3S
Molecular Weight463.99 g/mol
Exact Mass463.14
IUPAC NameN-[1-[(3E,5E)-6-amino-3-[(4-tert-butylphenyl)sulfonylamino]-5-chlorohexa-1,3,5-trien-2-yl]pyrazol-4-yl]acetamide
SMILESC=C(/C(=C\C(Cl)=C/N)NS(=O)(=O)c1ccc(C(C)(C)C)cc1)n1cc(NC(C)=O)cn1
InChIInChI=1S/C21H26ClN5O3S/c1-14(27-13-18(12-24-27)25-15(2)28)20(10-17(22)11-23)26-31(29,30)19-8-6-16(7-9-19)21(3,4)5/h6-13,26H,1,23H2,2-5H3,(H,25,28)/b17-11+,20-10+
InChIKeyJEAQMIMEXHJRSZ-RKWXGRKISA-N
XLogP3.51
TPSA119.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.99
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[3-[(4-tert-butylphenyl)sulfonylamino]-5-chloro-2-pyridinyl]pyrazol-4-yl]acetamide
CID 59428132
N-[4-(acetylsulfamoyl)phenyl]-3-(4-tert-butylphenyl)prop-2-enamide
CID 1370866
2-[4-[(4-tert-butylbenzoyl)amino]pyrazol-1-yl]-2-methylpropanoic acid
CID 120696583
N-(4-acetamidophenyl)sulfonyl-3-methylbut-2-enamide
CID 47232028
N,N'-bis[(4-acetamidophenyl)sulfonyl]heptanediamide
CID 102513773
2-[(4-tert-butylphenyl)sulfonylamino]acetamide
CID 9189386
N-[4-[(3-tert-butyl-1-methylpyrazol-4-yl)sulfonylamino]phenyl]sulfonylacetamide
CID 42283697
1-(benzenesulfonyl)-3-(4-tert-butylphenyl)urea
CID 58646054
N-[1-[4-(1,1-difluoroethyl)phenyl]sulfonylpyrazol-4-yl]pyridine-2-carboxamide
CID 71260481
N-[4-[3-[(4-tert-butylphenyl)sulfonylamino]prop-1-ynyl]phenyl]acetamide
CID 90554264
N-[4-[(4-tert-butylphenyl)sulfonylamino]butyl]acetamide
CID 110358631
N,N'-bis[4-(acetylsulfamoyl)phenyl]hexanediamide
CID 3474503

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3E,5E)-6-amino-3-[(4-tert-butylphenyl)sulfonylamino]-5-chlorohexa-1,3,5-trien-2-yl]pyrazol-4-yl]acetamide?
The IUPAC name of N-[1-[(3E,5E)-6-amino-3-[(4-tert-butylphenyl)sulfonylamino]-5-chlorohexa-1,3,5-trien-2-yl]pyrazol-4-yl]acetamide (CID 89199744) is N-[1-[(3E,5E)-6-amino-3-[(4-tert-butylphenyl)sulfonylamino]-5-chlorohexa-1,3,5-trien-2-yl]pyrazol-4-yl]acetamide.
What is the SMILES notation for N-[1-[(3E,5E)-6-amino-3-[(4-tert-butylphenyl)sulfonylamino]-5-chlorohexa-1,3,5-trien-2-yl]pyrazol-4-yl]acetamide?
The canonical SMILES for N-[1-[(3E,5E)-6-amino-3-[(4-tert-butylphenyl)sulfonylamino]-5-chlorohexa-1,3,5-trien-2-yl]pyrazol-4-yl]acetamide is C=C(/C(=C\C(Cl)=C/N)NS(=O)(=O)c1ccc(C(C)(C)C)cc1)n1cc(NC(C)=O)cn1.
What is the InChIKey of N-[1-[(3E,5E)-6-amino-3-[(4-tert-butylphenyl)sulfonylamino]-5-chlorohexa-1,3,5-trien-2-yl]pyrazol-4-yl]acetamide?
The InChIKey is JEAQMIMEXHJRSZ-RKWXGRKISA-N. The full InChI is InChI=1S/C21H26ClN5O3S/c1-14(27-13-18(12-24-27)25-15(2)28)20(10-17(22)11-23)26-31(29,30)19-8-6-16(7-9-19)21(3,4)5/h6-13,26H,1,23H2,2-5H3,(H,25,28)/b17-11+,20-10+.
What are the key properties of N-[1-[(3E,5E)-6-amino-3-[(4-tert-butylphenyl)sulfonylamino]-5-chlorohexa-1,3,5-trien-2-yl]pyrazol-4-yl]acetamide?
N-[1-[(3E,5E)-6-amino-3-[(4-tert-butylphenyl)sulfonylamino]-5-chlorohexa-1,3,5-trien-2-yl]pyrazol-4-yl]acetamide has a molecular weight of 463.99 g/mol, XLogP of 3.51, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3E,5E)-6-amino-3-[(4-tert-butylphenyl)sulfonylamino]-5-chlorohexa-1,3,5-trien-2-yl]pyrazol-4-yl]acetamide is sourced from PubChem (CID 89199744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).