N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[3-methylbutyl(naphthalen-2-ylsulfonyl)amino]acetamide

C31H38N4O3S — CID 3929649

IUPACN-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[3-methylbutyl(naphthalen-2-ylsulfonyl)amino]acetamide
SMILESCc1cccc(-n2nc(C(C)(C)C)cc2NC(=O)CN(CCC(C)C)S(=O)(=O)c2ccc3ccccc3c2)c1
InChIInChI=1S/C31H38N4O3S/c1-22(2)16-17-34(39(37,38)27-15-14-24-11-7-8-12-25(24)19-27)21-30(36)32-29-20-28(31(4,5)6)33-35(29)26-13-9-10-23(3)18-26/h7-15,18-20,22H,16-17,21H2,1-6H3,(H,32,36)
InChIKeyWYHVNJDSULODEK-UHFFFAOYSA-N
MW546.74 g/mol
LogP6.31
Rot. Bonds9

About N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[3-methylbutyl(naphthalen-2-ylsulfonyl)amino]acetamide

N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[3-methylbutyl(naphthalen-2-ylsulfonyl)amino]acetamide (PubChem CID 3929649) has the molecular formula C31H38N4O3S and a molecular weight of 546.74 g/mol. Its IUPAC name is N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[3-methylbutyl(naphthalen-2-ylsulfonyl)amino]acetamide.

Molecular Properties

Compound NameN-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[3-methylbutyl(naphthalen-2-ylsulfonyl)amino]acetamide
PubChem CID3929649
Molecular FormulaC31H38N4O3S
Molecular Weight546.74 g/mol
Exact Mass546.27
IUPAC NameN-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[3-methylbutyl(naphthalen-2-ylsulfonyl)amino]acetamide
SMILESCc1cccc(-n2nc(C(C)(C)C)cc2NC(=O)CN(CCC(C)C)S(=O)(=O)c2ccc3ccccc3c2)c1
InChIInChI=1S/C31H38N4O3S/c1-22(2)16-17-34(39(37,38)27-15-14-24-11-7-8-12-25(24)19-27)21-30(36)32-29-20-28(31(4,5)6)33-35(29)26-13-9-10-23(3)18-26/h7-15,18-20,22H,16-17,21H2,1-6H3,(H,32,36)
InChIKeyWYHVNJDSULODEK-UHFFFAOYSA-N
XLogP6.31
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.74
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[(4-chlorophenyl)sulfonyl-(3-methylbutyl)amino]acetamide
CID 4643171
N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[3-methoxypropyl-(4-methylphenyl)sulfonylamino]acetamide
CID 3311141
N-[2-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-methyl-N-(3-methylbutyl)benzamide
CID 3951866
N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[3-methylbutyl(phenylcarbamoyl)amino]acetamide
CID 3894024
N-[2-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-pentylnaphthalene-2-carboxamide
CID 3536419
2-[benzylcarbamoyl(2-methylpropyl)amino]-N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]acetamide
CID 1056710
N-[2-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)pentanamide
CID 42735655
2-[benzenesulfonyl(butyl)amino]-N-(3-tert-butyl-1-phenylpyrazol-5-yl)acetamide
CID 42734159
N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[(4-ethylphenyl)carbamoyl-(2-methylpropyl)amino]acetamide
CID 4005763
N-[1-(4-methylphenyl)-3-phenylpyrazol-5-yl]-2-[naphthalen-2-ylsulfonyl(propyl)amino]acetamide
CID 4238725
N-[2-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-ethylbenzamide
CID 42735713
N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[2-methylpropyl-[(4-methylsulfanylphenyl)carbamoyl]amino]acetamide
CID 1056718

Frequently Asked Questions

What is the IUPAC name of N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[3-methylbutyl(naphthalen-2-ylsulfonyl)amino]acetamide?
The IUPAC name of N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[3-methylbutyl(naphthalen-2-ylsulfonyl)amino]acetamide (CID 3929649) is N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[3-methylbutyl(naphthalen-2-ylsulfonyl)amino]acetamide.
What is the SMILES notation for N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[3-methylbutyl(naphthalen-2-ylsulfonyl)amino]acetamide?
The canonical SMILES for N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[3-methylbutyl(naphthalen-2-ylsulfonyl)amino]acetamide is Cc1cccc(-n2nc(C(C)(C)C)cc2NC(=O)CN(CCC(C)C)S(=O)(=O)c2ccc3ccccc3c2)c1.
What is the InChIKey of N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[3-methylbutyl(naphthalen-2-ylsulfonyl)amino]acetamide?
The InChIKey is WYHVNJDSULODEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N4O3S/c1-22(2)16-17-34(39(37,38)27-15-14-24-11-7-8-12-25(24)19-27)21-30(36)32-29-20-28(31(4,5)6)33-35(29)26-13-9-10-23(3)18-26/h7-15,18-20,22H,16-17,21H2,1-6H3,(H,32,36).
What are the key properties of N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[3-methylbutyl(naphthalen-2-ylsulfonyl)amino]acetamide?
N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[3-methylbutyl(naphthalen-2-ylsulfonyl)amino]acetamide has a molecular weight of 546.74 g/mol, XLogP of 6.31, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[3-methylbutyl(naphthalen-2-ylsulfonyl)amino]acetamide is sourced from PubChem (CID 3929649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).