N-(butylsulfamoyl)-3-[1,3-dimethyl-5-(1-methylindol-3-yl)pyrazol-4-yl]prop-2-enamide

C21H27N5O3S — CID 66860077

IUPACN-(butylsulfamoyl)-3-[1,3-dimethyl-5-(1-methylindol-3-yl)pyrazol-4-yl]prop-2-enamide
SMILESCCCCNS(=O)(=O)NC(=O)C=Cc1c(C)nn(C)c1-c1cn(C)c2ccccc12
InChIInChI=1S/C21H27N5O3S/c1-5-6-13-22-30(28,29)24-20(27)12-11-16-15(2)23-26(4)21(16)18-14-25(3)19-10-8-7-9-17(18)19/h7-12,14,22H,5-6,13H2,1-4H3,(H,24,27)
InChIKeyVRAAZXNABWSAHB-UHFFFAOYSA-N
MW429.55 g/mol
LogP2.65
Rot. Bonds8

About N-(butylsulfamoyl)-3-[1,3-dimethyl-5-(1-methylindol-3-yl)pyrazol-4-yl]prop-2-enamide

N-(butylsulfamoyl)-3-[1,3-dimethyl-5-(1-methylindol-3-yl)pyrazol-4-yl]prop-2-enamide (PubChem CID 66860077) has the molecular formula C21H27N5O3S and a molecular weight of 429.55 g/mol. Its IUPAC name is N-(butylsulfamoyl)-3-[1,3-dimethyl-5-(1-methylindol-3-yl)pyrazol-4-yl]prop-2-enamide.

Molecular Properties

Compound NameN-(butylsulfamoyl)-3-[1,3-dimethyl-5-(1-methylindol-3-yl)pyrazol-4-yl]prop-2-enamide
PubChem CID66860077
Molecular FormulaC21H27N5O3S
Molecular Weight429.55 g/mol
Exact Mass429.18
IUPAC NameN-(butylsulfamoyl)-3-[1,3-dimethyl-5-(1-methylindol-3-yl)pyrazol-4-yl]prop-2-enamide
SMILESCCCCNS(=O)(=O)NC(=O)C=Cc1c(C)nn(C)c1-c1cn(C)c2ccccc12
InChIInChI=1S/C21H27N5O3S/c1-5-6-13-22-30(28,29)24-20(27)12-11-16-15(2)23-26(4)21(16)18-14-25(3)19-10-8-7-9-17(18)19/h7-12,14,22H,5-6,13H2,1-4H3,(H,24,27)
InChIKeyVRAAZXNABWSAHB-UHFFFAOYSA-N
XLogP2.65
TPSA98.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.55
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-(butylsulfamoyl)-3-[1,3-dimethyl-5-(3-methylpyrrolo[2,3-b]pyridin-1-yl)pyrazol-4-yl]prop-2-enamide
CID 66859391
(E)-N-(butylsulfamoyl)-3-[5-(3-chloropyrrolo[2,3-b]pyridin-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enamide
CID 66859849
2-[[1,3-dimethyl-5-(1-methylindol-3-yl)pyrazol-4-yl]methylidene]butanoic acid
CID 66859139
(E)-N-(butylsulfamoyl)-3-[5-[6-(cyclopropylmethoxy)indol-1-yl]-1,3-dimethylpyrazol-4-yl]prop-2-enamide
CID 66861251
(E)-3-[1,3-dimethyl-5-(4-methylindol-1-yl)pyrazol-4-yl]-N-pentylsulfonylprop-2-enamide
CID 66859818
3-(1-methylindol-3-yl)-1-pentylquinoxalin-2-one
CID 134852171
(Z)-3-(1-methylindol-3-yl)-N-(1-methylpyrazol-4-yl)sulfonylprop-2-enamide
CID 97377835
(E)-N-[3-(butylamino)prop-2-enylsulfonyl]-3-(1,3-dimethyl-5-pyrrolo[2,3-c]pyridin-1-ylpyrazol-4-yl)prop-2-enamide
CID 175263225
3-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-pentylsulfonylprop-2-enamide
CID 66861089
3-[5-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-1,3-dimethylpyrazol-4-yl]-N-pentylsulfonylprop-2-enamide
CID 66874050
N-butyl-2-(1-methylindol-3-yl)-2-oxoacetamide
CID 44596466
(E)-N-(1-methylpyrazol-4-yl)sulfonyl-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
CID 75407110

Frequently Asked Questions

What is the IUPAC name of N-(butylsulfamoyl)-3-[1,3-dimethyl-5-(1-methylindol-3-yl)pyrazol-4-yl]prop-2-enamide?
The IUPAC name of N-(butylsulfamoyl)-3-[1,3-dimethyl-5-(1-methylindol-3-yl)pyrazol-4-yl]prop-2-enamide (CID 66860077) is N-(butylsulfamoyl)-3-[1,3-dimethyl-5-(1-methylindol-3-yl)pyrazol-4-yl]prop-2-enamide.
What is the SMILES notation for N-(butylsulfamoyl)-3-[1,3-dimethyl-5-(1-methylindol-3-yl)pyrazol-4-yl]prop-2-enamide?
The canonical SMILES for N-(butylsulfamoyl)-3-[1,3-dimethyl-5-(1-methylindol-3-yl)pyrazol-4-yl]prop-2-enamide is CCCCNS(=O)(=O)NC(=O)C=Cc1c(C)nn(C)c1-c1cn(C)c2ccccc12.
What is the InChIKey of N-(butylsulfamoyl)-3-[1,3-dimethyl-5-(1-methylindol-3-yl)pyrazol-4-yl]prop-2-enamide?
The InChIKey is VRAAZXNABWSAHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O3S/c1-5-6-13-22-30(28,29)24-20(27)12-11-16-15(2)23-26(4)21(16)18-14-25(3)19-10-8-7-9-17(18)19/h7-12,14,22H,5-6,13H2,1-4H3,(H,24,27).
What are the key properties of N-(butylsulfamoyl)-3-[1,3-dimethyl-5-(1-methylindol-3-yl)pyrazol-4-yl]prop-2-enamide?
N-(butylsulfamoyl)-3-[1,3-dimethyl-5-(1-methylindol-3-yl)pyrazol-4-yl]prop-2-enamide has a molecular weight of 429.55 g/mol, XLogP of 2.65, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(butylsulfamoyl)-3-[1,3-dimethyl-5-(1-methylindol-3-yl)pyrazol-4-yl]prop-2-enamide is sourced from PubChem (CID 66860077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).