2-[butyl(naphthalen-2-ylsulfonyl)amino]-N-[3-methyl-1-(2-methylphenyl)-4-phenylpyrazol-5-yl]acetamide

C33H34N4O3S — CID 3317731

IUPAC2-[butyl(naphthalen-2-ylsulfonyl)amino]-N-[3-methyl-1-(2-methylphenyl)-4-phenylpyrazol-5-yl]acetamide
SMILESCCCCN(CC(=O)Nc1c(-c2ccccc2)c(C)nn1-c1ccccc1C)S(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C33H34N4O3S/c1-4-5-21-36(41(39,40)29-20-19-26-14-10-11-17-28(26)22-29)23-31(38)34-33-32(27-15-7-6-8-16-27)25(3)35-37(33)30-18-12-9-13-24(30)2/h6-20,22H,4-5,21,23H2,1-3H3,(H,34,38)
InChIKeyUFJCGAHQQVZYHH-UHFFFAOYSA-N
MW566.73 g/mol
LogP6.74
Rot. Bonds10

About 2-[butyl(naphthalen-2-ylsulfonyl)amino]-N-[3-methyl-1-(2-methylphenyl)-4-phenylpyrazol-5-yl]acetamide

2-[butyl(naphthalen-2-ylsulfonyl)amino]-N-[3-methyl-1-(2-methylphenyl)-4-phenylpyrazol-5-yl]acetamide (PubChem CID 3317731) has the molecular formula C33H34N4O3S and a molecular weight of 566.73 g/mol. Its IUPAC name is 2-[butyl(naphthalen-2-ylsulfonyl)amino]-N-[3-methyl-1-(2-methylphenyl)-4-phenylpyrazol-5-yl]acetamide.

Molecular Properties

Compound Name2-[butyl(naphthalen-2-ylsulfonyl)amino]-N-[3-methyl-1-(2-methylphenyl)-4-phenylpyrazol-5-yl]acetamide
PubChem CID3317731
Molecular FormulaC33H34N4O3S
Molecular Weight566.73 g/mol
Exact Mass566.24
IUPAC Name2-[butyl(naphthalen-2-ylsulfonyl)amino]-N-[3-methyl-1-(2-methylphenyl)-4-phenylpyrazol-5-yl]acetamide
SMILESCCCCN(CC(=O)Nc1c(-c2ccccc2)c(C)nn1-c1ccccc1C)S(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C33H34N4O3S/c1-4-5-21-36(41(39,40)29-20-19-26-14-10-11-17-28(26)22-29)23-31(38)34-33-32(27-15-7-6-8-16-27)25(3)35-37(33)30-18-12-9-13-24(30)2/h6-20,22H,4-5,21,23H2,1-3H3,(H,34,38)
InChIKeyUFJCGAHQQVZYHH-UHFFFAOYSA-N
XLogP6.74
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.73
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-methyl-1-(2-methylphenyl)-4-phenylpyrazol-5-yl]-2-[(4-methylphenyl)sulfonyl-propylamino]acetamide
CID 3348155
N-[2-[[3-methyl-1-(2-methylphenyl)-4-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-propylhexanamide
CID 42736766
N-[1-(4-methylphenyl)-3-phenylpyrazol-5-yl]-2-[naphthalen-2-ylsulfonyl(propyl)amino]acetamide
CID 4238725
N,4-diethyl-N-[2-[[3-methyl-1-(2-methylphenyl)-4-phenylpyrazol-5-yl]amino]-2-oxoethyl]benzamide
CID 4690976
2-[(2,4-difluorophenyl)carbamoyl-propylamino]-N-[3-methyl-1-(2-methylphenyl)-4-phenylpyrazol-5-yl]acetamide
CID 4012735
2-[ethyl-[(2-ethylphenyl)carbamoyl]amino]-N-[3-methyl-1-(2-methylphenyl)-4-phenylpyrazol-5-yl]acetamide
CID 5141767
2-[ethyl(naphthalen-2-ylsulfonyl)amino]-N-(2-methylphenyl)acetamide
CID 3485774
2-[(3-chlorophenyl)carbamoyl-propan-2-ylamino]-N-[3-methyl-1-(2-methylphenyl)-4-phenylpyrazol-5-yl]acetamide
CID 4043901
2-[(4-chlorophenyl)carbamoyl-ethylamino]-N-[3-methyl-1-(2-methylphenyl)-4-phenylpyrazol-5-yl]acetamide
CID 4994459
2-[tert-butylcarbamoyl(2-methylpropyl)amino]-N-[3-methyl-1-(2-methylphenyl)-4-phenylpyrazol-5-yl]acetamide
CID 3281222
2-[naphthalen-2-ylsulfonyl(pentyl)amino]-N-(1,2-oxazol-3-yl)acetamide
CID 42769416
2-[(2,4-dimethoxyphenyl)carbamoyl-ethylamino]-N-[3-methyl-1-(2-methylphenyl)-4-phenylpyrazol-5-yl]acetamide
CID 3964608

Frequently Asked Questions

What is the IUPAC name of 2-[butyl(naphthalen-2-ylsulfonyl)amino]-N-[3-methyl-1-(2-methylphenyl)-4-phenylpyrazol-5-yl]acetamide?
The IUPAC name of 2-[butyl(naphthalen-2-ylsulfonyl)amino]-N-[3-methyl-1-(2-methylphenyl)-4-phenylpyrazol-5-yl]acetamide (CID 3317731) is 2-[butyl(naphthalen-2-ylsulfonyl)amino]-N-[3-methyl-1-(2-methylphenyl)-4-phenylpyrazol-5-yl]acetamide.
What is the SMILES notation for 2-[butyl(naphthalen-2-ylsulfonyl)amino]-N-[3-methyl-1-(2-methylphenyl)-4-phenylpyrazol-5-yl]acetamide?
The canonical SMILES for 2-[butyl(naphthalen-2-ylsulfonyl)amino]-N-[3-methyl-1-(2-methylphenyl)-4-phenylpyrazol-5-yl]acetamide is CCCCN(CC(=O)Nc1c(-c2ccccc2)c(C)nn1-c1ccccc1C)S(=O)(=O)c1ccc2ccccc2c1.
What is the InChIKey of 2-[butyl(naphthalen-2-ylsulfonyl)amino]-N-[3-methyl-1-(2-methylphenyl)-4-phenylpyrazol-5-yl]acetamide?
The InChIKey is UFJCGAHQQVZYHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N4O3S/c1-4-5-21-36(41(39,40)29-20-19-26-14-10-11-17-28(26)22-29)23-31(38)34-33-32(27-15-7-6-8-16-27)25(3)35-37(33)30-18-12-9-13-24(30)2/h6-20,22H,4-5,21,23H2,1-3H3,(H,34,38).
What are the key properties of 2-[butyl(naphthalen-2-ylsulfonyl)amino]-N-[3-methyl-1-(2-methylphenyl)-4-phenylpyrazol-5-yl]acetamide?
2-[butyl(naphthalen-2-ylsulfonyl)amino]-N-[3-methyl-1-(2-methylphenyl)-4-phenylpyrazol-5-yl]acetamide has a molecular weight of 566.73 g/mol, XLogP of 6.74, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butyl(naphthalen-2-ylsulfonyl)amino]-N-[3-methyl-1-(2-methylphenyl)-4-phenylpyrazol-5-yl]acetamide is sourced from PubChem (CID 3317731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).