N-[4-[[(2E,4E)-hexa-2,4-dienoyl]amino]-2-methylphenyl]-3-methylsulfonylbenzamide

C21H22N2O4S — CID 35345299

IUPACN-[4-[[(2E,4E)-hexa-2,4-dienoyl]amino]-2-methylphenyl]-3-methylsulfonylbenzamide
SMILESC/C=C/C=C/C(=O)Nc1ccc(NC(=O)c2cccc(S(C)(=O)=O)c2)c(C)c1
InChIInChI=1S/C21H22N2O4S/c1-4-5-6-10-20(24)22-17-11-12-19(15(2)13-17)23-21(25)16-8-7-9-18(14-16)28(3,26)27/h4-14H,1-3H3,(H,22,24)(H,23,25)/b5-4+,10-6+
InChIKeyXTYLHWBHJNQHKF-UMCKCUICSA-N
MW398.48 g/mol
LogP3.72
Rot. Bonds6

About N-[4-[[(2E,4E)-hexa-2,4-dienoyl]amino]-2-methylphenyl]-3-methylsulfonylbenzamide

N-[4-[[(2E,4E)-hexa-2,4-dienoyl]amino]-2-methylphenyl]-3-methylsulfonylbenzamide (PubChem CID 35345299) has the molecular formula C21H22N2O4S and a molecular weight of 398.48 g/mol. Its IUPAC name is N-[4-[[(2E,4E)-hexa-2,4-dienoyl]amino]-2-methylphenyl]-3-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-[4-[[(2E,4E)-hexa-2,4-dienoyl]amino]-2-methylphenyl]-3-methylsulfonylbenzamide
PubChem CID35345299
Molecular FormulaC21H22N2O4S
Molecular Weight398.48 g/mol
Exact Mass398.13
IUPAC NameN-[4-[[(2E,4E)-hexa-2,4-dienoyl]amino]-2-methylphenyl]-3-methylsulfonylbenzamide
SMILESC/C=C/C=C/C(=O)Nc1ccc(NC(=O)c2cccc(S(C)(=O)=O)c2)c(C)c1
InChIInChI=1S/C21H22N2O4S/c1-4-5-6-10-20(24)22-17-11-12-19(15(2)13-17)23-21(25)16-8-7-9-18(14-16)28(3,26)27/h4-14H,1-3H3,(H,22,24)(H,23,25)/b5-4+,10-6+
InChIKeyXTYLHWBHJNQHKF-UMCKCUICSA-N
XLogP3.72
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[(3-bromobenzoyl)amino]-2-methylphenyl]-3-methylsulfonylbenzamide
CID 46542213
N-[3-methyl-4-[(3-methylsulfonylbenzoyl)amino]phenyl]-3-(trifluoromethyl)benzamide
CID 46542208
N-[2-chloro-4-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]phenyl]-3-methylsulfonylbenzamide
CID 24667824
N-(3-iodophenyl)-3-methylsulfonylbenzamide
CID 16545735
N-[2-chloro-4-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]-3-methylsulfonylbenzamide
CID 35350015
N-[2-chloro-4-[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]amino]phenyl]-3-methylsulfonylbenzamide
CID 24667823
N-[2-chloro-4-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]phenyl]-3-methylsulfonylbenzamide
CID 24667870
N-(3-sulfamoylphenyl)hexa-2,4-dienamide
CID 60635779
3-methyl-N-(3-methylsulfonylphenyl)benzamide
CID 17416178
N-(3-hydroxy-2-methylphenyl)-3-methylsulfonylbenzamide
CID 64792707
N-[5-(cyclopropanecarbonylamino)-2-methylphenyl]-3-methylsulfonylbenzamide
CID 55711603
(2E,4E)-N-(3-bromo-4-methylphenyl)hexa-2,4-dienamide
CID 55027801

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(2E,4E)-hexa-2,4-dienoyl]amino]-2-methylphenyl]-3-methylsulfonylbenzamide?
The IUPAC name of N-[4-[[(2E,4E)-hexa-2,4-dienoyl]amino]-2-methylphenyl]-3-methylsulfonylbenzamide (CID 35345299) is N-[4-[[(2E,4E)-hexa-2,4-dienoyl]amino]-2-methylphenyl]-3-methylsulfonylbenzamide.
What is the SMILES notation for N-[4-[[(2E,4E)-hexa-2,4-dienoyl]amino]-2-methylphenyl]-3-methylsulfonylbenzamide?
The canonical SMILES for N-[4-[[(2E,4E)-hexa-2,4-dienoyl]amino]-2-methylphenyl]-3-methylsulfonylbenzamide is C/C=C/C=C/C(=O)Nc1ccc(NC(=O)c2cccc(S(C)(=O)=O)c2)c(C)c1.
What is the InChIKey of N-[4-[[(2E,4E)-hexa-2,4-dienoyl]amino]-2-methylphenyl]-3-methylsulfonylbenzamide?
The InChIKey is XTYLHWBHJNQHKF-UMCKCUICSA-N. The full InChI is InChI=1S/C21H22N2O4S/c1-4-5-6-10-20(24)22-17-11-12-19(15(2)13-17)23-21(25)16-8-7-9-18(14-16)28(3,26)27/h4-14H,1-3H3,(H,22,24)(H,23,25)/b5-4+,10-6+.
What are the key properties of N-[4-[[(2E,4E)-hexa-2,4-dienoyl]amino]-2-methylphenyl]-3-methylsulfonylbenzamide?
N-[4-[[(2E,4E)-hexa-2,4-dienoyl]amino]-2-methylphenyl]-3-methylsulfonylbenzamide has a molecular weight of 398.48 g/mol, XLogP of 3.72, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(2E,4E)-hexa-2,4-dienoyl]amino]-2-methylphenyl]-3-methylsulfonylbenzamide is sourced from PubChem (CID 35345299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).