(E)-N-(butylsulfamoyl)-3-[5-[6-(cyclopropylmethoxy)indol-1-yl]-1,3-dimethylpyrazol-4-yl]prop-2-enamide

C24H31N5O4S — CID 66861251

IUPAC(E)-N-(butylsulfamoyl)-3-[5-[6-(cyclopropylmethoxy)indol-1-yl]-1,3-dimethylpyrazol-4-yl]prop-2-enamide
SMILESCCCCNS(=O)(=O)NC(=O)/C=C/c1c(C)nn(C)c1-n1ccc2ccc(OCC3CC3)cc21
InChIInChI=1S/C24H31N5O4S/c1-4-5-13-25-34(31,32)27-23(30)11-10-21-17(2)26-28(3)24(21)29-14-12-19-8-9-20(15-22(19)29)33-16-18-6-7-18/h8-12,14-15,18,25H,4-7,13,16H2,1-3H3,(H,27,30)/b11-10+
InChIKeyAKARSMSIEDPSCV-ZHACJKMWSA-N
MW485.61 g/mol
LogP3.23
Rot. Bonds11

About (E)-N-(butylsulfamoyl)-3-[5-[6-(cyclopropylmethoxy)indol-1-yl]-1,3-dimethylpyrazol-4-yl]prop-2-enamide

(E)-N-(butylsulfamoyl)-3-[5-[6-(cyclopropylmethoxy)indol-1-yl]-1,3-dimethylpyrazol-4-yl]prop-2-enamide (PubChem CID 66861251) has the molecular formula C24H31N5O4S and a molecular weight of 485.61 g/mol. Its IUPAC name is (E)-N-(butylsulfamoyl)-3-[5-[6-(cyclopropylmethoxy)indol-1-yl]-1,3-dimethylpyrazol-4-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(butylsulfamoyl)-3-[5-[6-(cyclopropylmethoxy)indol-1-yl]-1,3-dimethylpyrazol-4-yl]prop-2-enamide
PubChem CID66861251
Molecular FormulaC24H31N5O4S
Molecular Weight485.61 g/mol
Exact Mass485.21
IUPAC Name(E)-N-(butylsulfamoyl)-3-[5-[6-(cyclopropylmethoxy)indol-1-yl]-1,3-dimethylpyrazol-4-yl]prop-2-enamide
SMILESCCCCNS(=O)(=O)NC(=O)/C=C/c1c(C)nn(C)c1-n1ccc2ccc(OCC3CC3)cc21
InChIInChI=1S/C24H31N5O4S/c1-4-5-13-25-34(31,32)27-23(30)11-10-21-17(2)26-28(3)24(21)29-14-12-19-8-9-20(15-22(19)29)33-16-18-6-7-18/h8-12,14-15,18,25H,4-7,13,16H2,1-3H3,(H,27,30)/b11-10+
InChIKeyAKARSMSIEDPSCV-ZHACJKMWSA-N
XLogP3.23
TPSA107.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.61
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of (E)-N-(butylsulfamoyl)-3-[5-[6-(cyclopropylmethoxy)indol-1-yl]-1,3-dimethylpyrazol-4-yl]prop-2-enamide?
The IUPAC name of (E)-N-(butylsulfamoyl)-3-[5-[6-(cyclopropylmethoxy)indol-1-yl]-1,3-dimethylpyrazol-4-yl]prop-2-enamide (CID 66861251) is (E)-N-(butylsulfamoyl)-3-[5-[6-(cyclopropylmethoxy)indol-1-yl]-1,3-dimethylpyrazol-4-yl]prop-2-enamide.
What is the SMILES notation for (E)-N-(butylsulfamoyl)-3-[5-[6-(cyclopropylmethoxy)indol-1-yl]-1,3-dimethylpyrazol-4-yl]prop-2-enamide?
The canonical SMILES for (E)-N-(butylsulfamoyl)-3-[5-[6-(cyclopropylmethoxy)indol-1-yl]-1,3-dimethylpyrazol-4-yl]prop-2-enamide is CCCCNS(=O)(=O)NC(=O)/C=C/c1c(C)nn(C)c1-n1ccc2ccc(OCC3CC3)cc21.
What is the InChIKey of (E)-N-(butylsulfamoyl)-3-[5-[6-(cyclopropylmethoxy)indol-1-yl]-1,3-dimethylpyrazol-4-yl]prop-2-enamide?
The InChIKey is AKARSMSIEDPSCV-ZHACJKMWSA-N. The full InChI is InChI=1S/C24H31N5O4S/c1-4-5-13-25-34(31,32)27-23(30)11-10-21-17(2)26-28(3)24(21)29-14-12-19-8-9-20(15-22(19)29)33-16-18-6-7-18/h8-12,14-15,18,25H,4-7,13,16H2,1-3H3,(H,27,30)/b11-10+.
What are the key properties of (E)-N-(butylsulfamoyl)-3-[5-[6-(cyclopropylmethoxy)indol-1-yl]-1,3-dimethylpyrazol-4-yl]prop-2-enamide?
(E)-N-(butylsulfamoyl)-3-[5-[6-(cyclopropylmethoxy)indol-1-yl]-1,3-dimethylpyrazol-4-yl]prop-2-enamide has a molecular weight of 485.61 g/mol, XLogP of 3.23, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(butylsulfamoyl)-3-[5-[6-(cyclopropylmethoxy)indol-1-yl]-1,3-dimethylpyrazol-4-yl]prop-2-enamide is sourced from PubChem (CID 66861251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).