(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]prop-2-enamide

C20H27ClN4O3S — CID 33426890

IUPAC(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]prop-2-enamide
SMILESCCCCn1nc(C)c(/C=C/C(=O)NCCNS(=O)(=O)c2ccc(C)cc2)c1Cl
InChIInChI=1S/C20H27ClN4O3S/c1-4-5-14-25-20(21)18(16(3)24-25)10-11-19(26)22-12-13-23-29(27,28)17-8-6-15(2)7-9-17/h6-11,23H,4-5,12-14H2,1-3H3,(H,22,26)/b11-10+
InChIKeyBEAVZXDKIXOZHD-ZHACJKMWSA-N
MW438.98 g/mol
LogP3.06
Rot. Bonds10

About (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]prop-2-enamide

(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]prop-2-enamide (PubChem CID 33426890) has the molecular formula C20H27ClN4O3S and a molecular weight of 438.98 g/mol. Its IUPAC name is (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]prop-2-enamide
PubChem CID33426890
Molecular FormulaC20H27ClN4O3S
Molecular Weight438.98 g/mol
Exact Mass438.15
IUPAC Name(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]prop-2-enamide
SMILESCCCCn1nc(C)c(/C=C/C(=O)NCCNS(=O)(=O)c2ccc(C)cc2)c1Cl
InChIInChI=1S/C20H27ClN4O3S/c1-4-5-14-25-20(21)18(16(3)24-25)10-11-19(26)22-12-13-23-29(27,28)17-8-6-15(2)7-9-17/h6-11,23H,4-5,12-14H2,1-3H3,(H,22,26)/b11-10+
InChIKeyBEAVZXDKIXOZHD-ZHACJKMWSA-N
XLogP3.06
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.98
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]prop-2-enamide
CID 33426934
3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]prop-2-enamide
CID 78846164
(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[2-(4-nitroanilino)ethyl]prop-2-enamide
CID 27166685
N-[3-(azepan-1-yl)propyl]-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enamide
CID 76858475
3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N'-[2-(4-methylphenoxy)acetyl]prop-2-enehydrazide
CID 78780541
(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[(2-methylphenyl)methyl]prop-2-enamide
CID 9092928
(E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-(3-hydroxypropyl)prop-2-enamide
CID 78854709
(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[4-(4-methylpiperidin-1-yl)butyl]prop-2-enamide
CID 55716734
[2-[[[(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]amino]methyl]phenyl]methyl-dimethylazanium
CID 9069379
(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[(2-methoxyphenyl)methyl]prop-2-enamide
CID 26586348
(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-(2-imidazo[1,2-a]pyridin-2-ylethyl)prop-2-enamide
CID 32835378
(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[(3-piperidin-1-ylsulfonylphenyl)methyl]prop-2-enamide
CID 60621979

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]prop-2-enamide?
The IUPAC name of (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]prop-2-enamide (CID 33426890) is (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]prop-2-enamide is CCCCn1nc(C)c(/C=C/C(=O)NCCNS(=O)(=O)c2ccc(C)cc2)c1Cl.
What is the InChIKey of (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]prop-2-enamide?
The InChIKey is BEAVZXDKIXOZHD-ZHACJKMWSA-N. The full InChI is InChI=1S/C20H27ClN4O3S/c1-4-5-14-25-20(21)18(16(3)24-25)10-11-19(26)22-12-13-23-29(27,28)17-8-6-15(2)7-9-17/h6-11,23H,4-5,12-14H2,1-3H3,(H,22,26)/b11-10+.
What are the key properties of (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]prop-2-enamide?
(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]prop-2-enamide has a molecular weight of 438.98 g/mol, XLogP of 3.06, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]prop-2-enamide is sourced from PubChem (CID 33426890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).