(E)-3-[1-(cyclopropylmethyl)indazol-5-yl]-N-[2-(methanesulfonamido)phenyl]prop-2-enamide

C21H22N4O3S — CID 171797421

IUPAC(E)-3-[1-(cyclopropylmethyl)indazol-5-yl]-N-[2-(methanesulfonamido)phenyl]prop-2-enamide
SMILESCS(=O)(=O)Nc1ccccc1NC(=O)/C=C/c1ccc2c(cnn2CC2CC2)c1
InChIInChI=1S/C21H22N4O3S/c1-29(27,28)24-19-5-3-2-4-18(19)23-21(26)11-9-15-8-10-20-17(12-15)13-22-25(20)14-16-6-7-16/h2-5,8-13,16,24H,6-7,14H2,1H3,(H,23,26)/b11-9+
InChIKeyGUIFHNYLZKXKQQ-PKNBQFBNSA-N
MW410.50 g/mol
LogP3.47
Rot. Bonds7

About (E)-3-[1-(cyclopropylmethyl)indazol-5-yl]-N-[2-(methanesulfonamido)phenyl]prop-2-enamide

(E)-3-[1-(cyclopropylmethyl)indazol-5-yl]-N-[2-(methanesulfonamido)phenyl]prop-2-enamide (PubChem CID 171797421) has the molecular formula C21H22N4O3S and a molecular weight of 410.50 g/mol. Its IUPAC name is (E)-3-[1-(cyclopropylmethyl)indazol-5-yl]-N-[2-(methanesulfonamido)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[1-(cyclopropylmethyl)indazol-5-yl]-N-[2-(methanesulfonamido)phenyl]prop-2-enamide
PubChem CID171797421
Molecular FormulaC21H22N4O3S
Molecular Weight410.50 g/mol
Exact Mass410.14
IUPAC Name(E)-3-[1-(cyclopropylmethyl)indazol-5-yl]-N-[2-(methanesulfonamido)phenyl]prop-2-enamide
SMILESCS(=O)(=O)Nc1ccccc1NC(=O)/C=C/c1ccc2c(cnn2CC2CC2)c1
InChIInChI=1S/C21H22N4O3S/c1-29(27,28)24-19-5-3-2-4-18(19)23-21(26)11-9-15-8-10-20-17(12-15)13-22-25(20)14-16-6-7-16/h2-5,8-13,16,24H,6-7,14H2,1H3,(H,23,26)/b11-9+
InChIKeyGUIFHNYLZKXKQQ-PKNBQFBNSA-N
XLogP3.47
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-(cyclopropylmethyl)indazol-5-yl]-N-[2-(methanesulfonamido)phenyl]prop-2-enamide?
The IUPAC name of (E)-3-[1-(cyclopropylmethyl)indazol-5-yl]-N-[2-(methanesulfonamido)phenyl]prop-2-enamide (CID 171797421) is (E)-3-[1-(cyclopropylmethyl)indazol-5-yl]-N-[2-(methanesulfonamido)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[1-(cyclopropylmethyl)indazol-5-yl]-N-[2-(methanesulfonamido)phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-[1-(cyclopropylmethyl)indazol-5-yl]-N-[2-(methanesulfonamido)phenyl]prop-2-enamide is CS(=O)(=O)Nc1ccccc1NC(=O)/C=C/c1ccc2c(cnn2CC2CC2)c1.
What is the InChIKey of (E)-3-[1-(cyclopropylmethyl)indazol-5-yl]-N-[2-(methanesulfonamido)phenyl]prop-2-enamide?
The InChIKey is GUIFHNYLZKXKQQ-PKNBQFBNSA-N. The full InChI is InChI=1S/C21H22N4O3S/c1-29(27,28)24-19-5-3-2-4-18(19)23-21(26)11-9-15-8-10-20-17(12-15)13-22-25(20)14-16-6-7-16/h2-5,8-13,16,24H,6-7,14H2,1H3,(H,23,26)/b11-9+.
What are the key properties of (E)-3-[1-(cyclopropylmethyl)indazol-5-yl]-N-[2-(methanesulfonamido)phenyl]prop-2-enamide?
(E)-3-[1-(cyclopropylmethyl)indazol-5-yl]-N-[2-(methanesulfonamido)phenyl]prop-2-enamide has a molecular weight of 410.50 g/mol, XLogP of 3.47, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-(cyclopropylmethyl)indazol-5-yl]-N-[2-(methanesulfonamido)phenyl]prop-2-enamide is sourced from PubChem (CID 171797421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).