(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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Related Compounds

CID 16028941
CID 16028941
CID 118930246
CID 118930246
CID 118930247
CID 118930247
CID 16028943
CID 16028943
CID 118930227
CID 118930227
CID 118930235
CID 118930235
CID 144832364
CID 144832364
CID 144832407
CID 144832407
CID 156160651
CID 156160651
CID 156201577
CID 156201577
CID 166841925
CID 166841925
CID 178636562
CID 178636562

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).