3-(3,6-dihydro-2H-pyran-4-yl)-N-[(2S)-3,3-dimethylbutan-2-yl]-1-methyl-4-[(4-methylphenyl)sulfonylamino]pyrazole-5-carboxamide

C23H32N4O4S — CID 170553549

IUPAC3-(3,6-dihydro-2H-pyran-4-yl)-N-[(2S)-3,3-dimethylbutan-2-yl]-1-methyl-4-[(4-methylphenyl)sulfonylamino]pyrazole-5-carboxamide
SMILESCc1ccc(S(=O)(=O)Nc2c(C3=CCOCC3)nn(C)c2C(=O)N[C@@H](C)C(C)(C)C)cc1
InChIInChI=1S/C23H32N4O4S/c1-15-7-9-18(10-8-15)32(29,30)26-20-19(17-11-13-31-14-12-17)25-27(6)21(20)22(28)24-16(2)23(3,4)5/h7-11,16,26H,12-14H2,1-6H3,(H,24,28)/t16-/m0/s1
InChIKeyJXZLXUWJZQAMGE-INIZCTEOSA-N
MW460.60 g/mol
LogP3.50
Rot. Bonds6

About 3-(3,6-dihydro-2H-pyran-4-yl)-N-[(2S)-3,3-dimethylbutan-2-yl]-1-methyl-4-[(4-methylphenyl)sulfonylamino]pyrazole-5-carboxamide

3-(3,6-dihydro-2H-pyran-4-yl)-N-[(2S)-3,3-dimethylbutan-2-yl]-1-methyl-4-[(4-methylphenyl)sulfonylamino]pyrazole-5-carboxamide (PubChem CID 170553549) has the molecular formula C23H32N4O4S and a molecular weight of 460.60 g/mol. Its IUPAC name is 3-(3,6-dihydro-2H-pyran-4-yl)-N-[(2S)-3,3-dimethylbutan-2-yl]-1-methyl-4-[(4-methylphenyl)sulfonylamino]pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(3,6-dihydro-2H-pyran-4-yl)-N-[(2S)-3,3-dimethylbutan-2-yl]-1-methyl-4-[(4-methylphenyl)sulfonylamino]pyrazole-5-carboxamide
PubChem CID170553549
Molecular FormulaC23H32N4O4S
Molecular Weight460.60 g/mol
Exact Mass460.21
IUPAC Name3-(3,6-dihydro-2H-pyran-4-yl)-N-[(2S)-3,3-dimethylbutan-2-yl]-1-methyl-4-[(4-methylphenyl)sulfonylamino]pyrazole-5-carboxamide
SMILESCc1ccc(S(=O)(=O)Nc2c(C3=CCOCC3)nn(C)c2C(=O)N[C@@H](C)C(C)(C)C)cc1
InChIInChI=1S/C23H32N4O4S/c1-15-7-9-18(10-8-15)32(29,30)26-20-19(17-11-13-31-14-12-17)25-27(6)21(20)22(28)24-16(2)23(3,4)5/h7-11,16,26H,12-14H2,1-6H3,(H,24,28)/t16-/m0/s1
InChIKeyJXZLXUWJZQAMGE-INIZCTEOSA-N
XLogP3.50
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.60
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(3,6-dihydro-2H-pyran-4-yl)-N-[(2S)-3,3-dimethylbutan-2-yl]-1-methyl-4-[(4-methylphenyl)sulfonylamino]pyrazole-5-carboxamide?
The IUPAC name of 3-(3,6-dihydro-2H-pyran-4-yl)-N-[(2S)-3,3-dimethylbutan-2-yl]-1-methyl-4-[(4-methylphenyl)sulfonylamino]pyrazole-5-carboxamide (CID 170553549) is 3-(3,6-dihydro-2H-pyran-4-yl)-N-[(2S)-3,3-dimethylbutan-2-yl]-1-methyl-4-[(4-methylphenyl)sulfonylamino]pyrazole-5-carboxamide.
What is the SMILES notation for 3-(3,6-dihydro-2H-pyran-4-yl)-N-[(2S)-3,3-dimethylbutan-2-yl]-1-methyl-4-[(4-methylphenyl)sulfonylamino]pyrazole-5-carboxamide?
The canonical SMILES for 3-(3,6-dihydro-2H-pyran-4-yl)-N-[(2S)-3,3-dimethylbutan-2-yl]-1-methyl-4-[(4-methylphenyl)sulfonylamino]pyrazole-5-carboxamide is Cc1ccc(S(=O)(=O)Nc2c(C3=CCOCC3)nn(C)c2C(=O)N[C@@H](C)C(C)(C)C)cc1.
What is the InChIKey of 3-(3,6-dihydro-2H-pyran-4-yl)-N-[(2S)-3,3-dimethylbutan-2-yl]-1-methyl-4-[(4-methylphenyl)sulfonylamino]pyrazole-5-carboxamide?
The InChIKey is JXZLXUWJZQAMGE-INIZCTEOSA-N. The full InChI is InChI=1S/C23H32N4O4S/c1-15-7-9-18(10-8-15)32(29,30)26-20-19(17-11-13-31-14-12-17)25-27(6)21(20)22(28)24-16(2)23(3,4)5/h7-11,16,26H,12-14H2,1-6H3,(H,24,28)/t16-/m0/s1.
What are the key properties of 3-(3,6-dihydro-2H-pyran-4-yl)-N-[(2S)-3,3-dimethylbutan-2-yl]-1-methyl-4-[(4-methylphenyl)sulfonylamino]pyrazole-5-carboxamide?
3-(3,6-dihydro-2H-pyran-4-yl)-N-[(2S)-3,3-dimethylbutan-2-yl]-1-methyl-4-[(4-methylphenyl)sulfonylamino]pyrazole-5-carboxamide has a molecular weight of 460.60 g/mol, XLogP of 3.50, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,6-dihydro-2H-pyran-4-yl)-N-[(2S)-3,3-dimethylbutan-2-yl]-1-methyl-4-[(4-methylphenyl)sulfonylamino]pyrazole-5-carboxamide is sourced from PubChem (CID 170553549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).