N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[(4-tert-butylphenyl)sulfonyl-(3-methoxypropyl)amino]acetamide

C30H42N4O4S — CID 3887743

IUPACN-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[(4-tert-butylphenyl)sulfonyl-(3-methoxypropyl)amino]acetamide
SMILESCOCCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1C)S(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C30H42N4O4S/c1-22-12-9-10-13-25(22)34-27(20-26(32-34)30(5,6)7)31-28(35)21-33(18-11-19-38-8)39(36,37)24-16-14-23(15-17-24)29(2,3)4/h9-10,12-17,20H,11,18-19,21H2,1-8H3,(H,31,35)
InChIKeyWTLSFRGLKNSLPR-UHFFFAOYSA-N
MW554.76 g/mol
LogP5.44
Rot. Bonds10

About N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[(4-tert-butylphenyl)sulfonyl-(3-methoxypropyl)amino]acetamide

N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[(4-tert-butylphenyl)sulfonyl-(3-methoxypropyl)amino]acetamide (PubChem CID 3887743) has the molecular formula C30H42N4O4S and a molecular weight of 554.76 g/mol. Its IUPAC name is N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[(4-tert-butylphenyl)sulfonyl-(3-methoxypropyl)amino]acetamide.

Molecular Properties

Compound NameN-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[(4-tert-butylphenyl)sulfonyl-(3-methoxypropyl)amino]acetamide
PubChem CID3887743
Molecular FormulaC30H42N4O4S
Molecular Weight554.76 g/mol
Exact Mass554.29
IUPAC NameN-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[(4-tert-butylphenyl)sulfonyl-(3-methoxypropyl)amino]acetamide
SMILESCOCCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1C)S(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C30H42N4O4S/c1-22-12-9-10-13-25(22)34-27(20-26(32-34)30(5,6)7)31-28(35)21-33(18-11-19-38-8)39(36,37)24-16-14-23(15-17-24)29(2,3)4/h9-10,12-17,20H,11,18-19,21H2,1-8H3,(H,31,35)
InChIKeyWTLSFRGLKNSLPR-UHFFFAOYSA-N
XLogP5.44
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.76
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-bromophenyl)sulfonyl-(2-methoxyethyl)amino]-N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]acetamide
CID 42658238
N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[3-methoxypropyl-(4-methylphenyl)sulfonylamino]acetamide
CID 3311141
N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[3-methoxypropyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide
CID 3990246
N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(3-methoxypropyl)cyclopentanecarboxamide
CID 42735621
2-bromo-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(3-methoxypropyl)benzamide
CID 42735625
N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-4-(trifluoromethyl)benzamide
CID 3993545
N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[(3-chlorophenyl)carbamoyl-(3-methoxypropyl)amino]acetamide
CID 42735964
N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[2-methoxyethyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide
CID 4268503
N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-2-phenylacetamide
CID 42735519
N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[2-methoxyethyl-(2-phenoxyacetyl)amino]acetamide
CID 42735531
2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-(2-methoxyethyl)amino]-N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]acetamide
CID 3984227
N-[2-[[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(3-methoxypropyl)-2-methylpropanamide
CID 4682196

Frequently Asked Questions

What is the IUPAC name of N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[(4-tert-butylphenyl)sulfonyl-(3-methoxypropyl)amino]acetamide?
The IUPAC name of N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[(4-tert-butylphenyl)sulfonyl-(3-methoxypropyl)amino]acetamide (CID 3887743) is N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[(4-tert-butylphenyl)sulfonyl-(3-methoxypropyl)amino]acetamide.
What is the SMILES notation for N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[(4-tert-butylphenyl)sulfonyl-(3-methoxypropyl)amino]acetamide?
The canonical SMILES for N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[(4-tert-butylphenyl)sulfonyl-(3-methoxypropyl)amino]acetamide is COCCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1C)S(=O)(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[(4-tert-butylphenyl)sulfonyl-(3-methoxypropyl)amino]acetamide?
The InChIKey is WTLSFRGLKNSLPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N4O4S/c1-22-12-9-10-13-25(22)34-27(20-26(32-34)30(5,6)7)31-28(35)21-33(18-11-19-38-8)39(36,37)24-16-14-23(15-17-24)29(2,3)4/h9-10,12-17,20H,11,18-19,21H2,1-8H3,(H,31,35).
What are the key properties of N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[(4-tert-butylphenyl)sulfonyl-(3-methoxypropyl)amino]acetamide?
N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[(4-tert-butylphenyl)sulfonyl-(3-methoxypropyl)amino]acetamide has a molecular weight of 554.76 g/mol, XLogP of 5.44, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[(4-tert-butylphenyl)sulfonyl-(3-methoxypropyl)amino]acetamide is sourced from PubChem (CID 3887743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).