1-[4-[(1-tert-butyl-3,5-dimethylpyrazol-4-yl)sulfonylamino]phenyl]piperidine-4-carboxamide

C21H31N5O3S — CID 86934846

IUPAC1-[4-[(1-tert-butyl-3,5-dimethylpyrazol-4-yl)sulfonylamino]phenyl]piperidine-4-carboxamide
SMILESCc1nn(C(C)(C)C)c(C)c1S(=O)(=O)Nc1ccc(N2CCC(C(N)=O)CC2)cc1
InChIInChI=1S/C21H31N5O3S/c1-14-19(15(2)26(23-14)21(3,4)5)30(28,29)24-17-6-8-18(9-7-17)25-12-10-16(11-13-25)20(22)27/h6-9,16,24H,10-13H2,1-5H3,(H2,22,27)
InChIKeyVKJVOPNDXFHLRT-UHFFFAOYSA-N
MW433.58 g/mol
LogP2.76
Rot. Bonds5

About 1-[4-[(1-tert-butyl-3,5-dimethylpyrazol-4-yl)sulfonylamino]phenyl]piperidine-4-carboxamide

1-[4-[(1-tert-butyl-3,5-dimethylpyrazol-4-yl)sulfonylamino]phenyl]piperidine-4-carboxamide (PubChem CID 86934846) has the molecular formula C21H31N5O3S and a molecular weight of 433.58 g/mol. Its IUPAC name is 1-[4-[(1-tert-butyl-3,5-dimethylpyrazol-4-yl)sulfonylamino]phenyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[4-[(1-tert-butyl-3,5-dimethylpyrazol-4-yl)sulfonylamino]phenyl]piperidine-4-carboxamide
PubChem CID86934846
Molecular FormulaC21H31N5O3S
Molecular Weight433.58 g/mol
Exact Mass433.21
IUPAC Name1-[4-[(1-tert-butyl-3,5-dimethylpyrazol-4-yl)sulfonylamino]phenyl]piperidine-4-carboxamide
SMILESCc1nn(C(C)(C)C)c(C)c1S(=O)(=O)Nc1ccc(N2CCC(C(N)=O)CC2)cc1
InChIInChI=1S/C21H31N5O3S/c1-14-19(15(2)26(23-14)21(3,4)5)30(28,29)24-17-6-8-18(9-7-17)25-12-10-16(11-13-25)20(22)27/h6-9,16,24H,10-13H2,1-5H3,(H2,22,27)
InChIKeyVKJVOPNDXFHLRT-UHFFFAOYSA-N
XLogP2.76
TPSA110.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.58
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

1-[4-[(4-methylphenyl)sulfonylamino]phenyl]piperidine-4-carboxamide
CID 169372256
1-tert-butyl-3,5-dimethyl-N-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]pyrazole-4-sulfonamide
CID 86934861
1-tert-butyl-N-(3-chloro-4-pyrrolidin-1-ylphenyl)-3,5-dimethylpyrazole-4-sulfonamide
CID 86934858
N-[4-[(1-tert-butyl-3,5-dimethylpyrazol-4-yl)sulfonylamino]phenyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 86934831
1-tert-butyl-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3,5-dimethylpyrazole-4-sulfonamide
CID 86934783
1-tert-butyl-3,5-dimethyl-N-[4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]pyrazole-4-sulfonamide
CID 86934826
N-[4-(4-ethylpiperazin-1-yl)phenyl]-1,3,5-trimethylpyrazole-4-sulfonamide
CID 8823118
2,3,4,5,6-pentamethyl-N-(4-piperidin-1-ylphenyl)benzenesulfonamide
CID 3703667
1-(4-propan-2-ylsulfonylphenyl)piperidine-4-carboxamide
CID 45156919
4-[[4-(4-methylpiperidin-1-yl)phenyl]sulfamoyl]benzoic acid
CID 25358953
1-tert-butyl-N-[3-(tert-butylsulfonylmethyl)phenyl]-3,5-dimethylpyrazole-4-sulfonamide
CID 86940789
1-[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperidine-4-carboxamide
CID 175051418

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(1-tert-butyl-3,5-dimethylpyrazol-4-yl)sulfonylamino]phenyl]piperidine-4-carboxamide?
The IUPAC name of 1-[4-[(1-tert-butyl-3,5-dimethylpyrazol-4-yl)sulfonylamino]phenyl]piperidine-4-carboxamide (CID 86934846) is 1-[4-[(1-tert-butyl-3,5-dimethylpyrazol-4-yl)sulfonylamino]phenyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[4-[(1-tert-butyl-3,5-dimethylpyrazol-4-yl)sulfonylamino]phenyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[4-[(1-tert-butyl-3,5-dimethylpyrazol-4-yl)sulfonylamino]phenyl]piperidine-4-carboxamide is Cc1nn(C(C)(C)C)c(C)c1S(=O)(=O)Nc1ccc(N2CCC(C(N)=O)CC2)cc1.
What is the InChIKey of 1-[4-[(1-tert-butyl-3,5-dimethylpyrazol-4-yl)sulfonylamino]phenyl]piperidine-4-carboxamide?
The InChIKey is VKJVOPNDXFHLRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O3S/c1-14-19(15(2)26(23-14)21(3,4)5)30(28,29)24-17-6-8-18(9-7-17)25-12-10-16(11-13-25)20(22)27/h6-9,16,24H,10-13H2,1-5H3,(H2,22,27).
What are the key properties of 1-[4-[(1-tert-butyl-3,5-dimethylpyrazol-4-yl)sulfonylamino]phenyl]piperidine-4-carboxamide?
1-[4-[(1-tert-butyl-3,5-dimethylpyrazol-4-yl)sulfonylamino]phenyl]piperidine-4-carboxamide has a molecular weight of 433.58 g/mol, XLogP of 2.76, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(1-tert-butyl-3,5-dimethylpyrazol-4-yl)sulfonylamino]phenyl]piperidine-4-carboxamide is sourced from PubChem (CID 86934846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).