N-[(2S)-3,3-dimethylbutan-2-yl]-3-[3-(methoxymethyl)phenyl]-1-methyl-4-[(4-methylphenyl)sulfonylamino]pyrazole-5-carboxamide

C26H34N4O4S — CID 170553578

IUPACN-[(2S)-3,3-dimethylbutan-2-yl]-3-[3-(methoxymethyl)phenyl]-1-methyl-4-[(4-methylphenyl)sulfonylamino]pyrazole-5-carboxamide
SMILESCOCc1cccc(-c2nn(C)c(C(=O)N[C@@H](C)C(C)(C)C)c2NS(=O)(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C26H34N4O4S/c1-17-11-13-21(14-12-17)35(32,33)29-23-22(20-10-8-9-19(15-20)16-34-7)28-30(6)24(23)25(31)27-18(2)26(3,4)5/h8-15,18,29H,16H2,1-7H3,(H,27,31)/t18-/m0/s1
InChIKeyLYDQEJHEYQVXSP-SFHVURJKSA-N
MW498.65 g/mol
LogP4.51
Rot. Bonds8

About N-[(2S)-3,3-dimethylbutan-2-yl]-3-[3-(methoxymethyl)phenyl]-1-methyl-4-[(4-methylphenyl)sulfonylamino]pyrazole-5-carboxamide

N-[(2S)-3,3-dimethylbutan-2-yl]-3-[3-(methoxymethyl)phenyl]-1-methyl-4-[(4-methylphenyl)sulfonylamino]pyrazole-5-carboxamide (PubChem CID 170553578) has the molecular formula C26H34N4O4S and a molecular weight of 498.65 g/mol. Its IUPAC name is N-[(2S)-3,3-dimethylbutan-2-yl]-3-[3-(methoxymethyl)phenyl]-1-methyl-4-[(4-methylphenyl)sulfonylamino]pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3,3-dimethylbutan-2-yl]-3-[3-(methoxymethyl)phenyl]-1-methyl-4-[(4-methylphenyl)sulfonylamino]pyrazole-5-carboxamide
PubChem CID170553578
Molecular FormulaC26H34N4O4S
Molecular Weight498.65 g/mol
Exact Mass498.23
IUPAC NameN-[(2S)-3,3-dimethylbutan-2-yl]-3-[3-(methoxymethyl)phenyl]-1-methyl-4-[(4-methylphenyl)sulfonylamino]pyrazole-5-carboxamide
SMILESCOCc1cccc(-c2nn(C)c(C(=O)N[C@@H](C)C(C)(C)C)c2NS(=O)(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C26H34N4O4S/c1-17-11-13-21(14-12-17)35(32,33)29-23-22(20-10-8-9-19(15-20)16-34-7)28-30(6)24(23)25(31)27-18(2)26(3,4)5/h8-15,18,29H,16H2,1-7H3,(H,27,31)/t18-/m0/s1
InChIKeyLYDQEJHEYQVXSP-SFHVURJKSA-N
XLogP4.51
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.65
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3,3-dimethylbutan-2-yl]-3-[3-(methoxymethyl)phenyl]-1-methyl-4-[(4-methylphenyl)sulfonylamino]pyrazole-5-carboxamide?
The IUPAC name of N-[(2S)-3,3-dimethylbutan-2-yl]-3-[3-(methoxymethyl)phenyl]-1-methyl-4-[(4-methylphenyl)sulfonylamino]pyrazole-5-carboxamide (CID 170553578) is N-[(2S)-3,3-dimethylbutan-2-yl]-3-[3-(methoxymethyl)phenyl]-1-methyl-4-[(4-methylphenyl)sulfonylamino]pyrazole-5-carboxamide.
What is the SMILES notation for N-[(2S)-3,3-dimethylbutan-2-yl]-3-[3-(methoxymethyl)phenyl]-1-methyl-4-[(4-methylphenyl)sulfonylamino]pyrazole-5-carboxamide?
The canonical SMILES for N-[(2S)-3,3-dimethylbutan-2-yl]-3-[3-(methoxymethyl)phenyl]-1-methyl-4-[(4-methylphenyl)sulfonylamino]pyrazole-5-carboxamide is COCc1cccc(-c2nn(C)c(C(=O)N[C@@H](C)C(C)(C)C)c2NS(=O)(=O)c2ccc(C)cc2)c1.
What is the InChIKey of N-[(2S)-3,3-dimethylbutan-2-yl]-3-[3-(methoxymethyl)phenyl]-1-methyl-4-[(4-methylphenyl)sulfonylamino]pyrazole-5-carboxamide?
The InChIKey is LYDQEJHEYQVXSP-SFHVURJKSA-N. The full InChI is InChI=1S/C26H34N4O4S/c1-17-11-13-21(14-12-17)35(32,33)29-23-22(20-10-8-9-19(15-20)16-34-7)28-30(6)24(23)25(31)27-18(2)26(3,4)5/h8-15,18,29H,16H2,1-7H3,(H,27,31)/t18-/m0/s1.
What are the key properties of N-[(2S)-3,3-dimethylbutan-2-yl]-3-[3-(methoxymethyl)phenyl]-1-methyl-4-[(4-methylphenyl)sulfonylamino]pyrazole-5-carboxamide?
N-[(2S)-3,3-dimethylbutan-2-yl]-3-[3-(methoxymethyl)phenyl]-1-methyl-4-[(4-methylphenyl)sulfonylamino]pyrazole-5-carboxamide has a molecular weight of 498.65 g/mol, XLogP of 4.51, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3,3-dimethylbutan-2-yl]-3-[3-(methoxymethyl)phenyl]-1-methyl-4-[(4-methylphenyl)sulfonylamino]pyrazole-5-carboxamide is sourced from PubChem (CID 170553578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).