N-(2-carbamoylprop-2-enyl)-5-chloro-3-[ethyl-(4-methylsulfonylcyclohexyl)amino]-2-methylbenzamide

C21H30ClN3O4S — CID 123957536

IUPACN-(2-carbamoylprop-2-enyl)-5-chloro-3-[ethyl-(4-methylsulfonylcyclohexyl)amino]-2-methylbenzamide
SMILESC=C(CNC(=O)c1cc(Cl)cc(N(CC)C2CCC(S(C)(=O)=O)CC2)c1C)C(N)=O
InChIInChI=1S/C21H30ClN3O4S/c1-5-25(16-6-8-17(9-7-16)30(4,28)29)19-11-15(22)10-18(14(19)3)21(27)24-12-13(2)20(23)26/h10-11,16-17H,2,5-9,12H2,1,3-4H3,(H2,23,26)(H,24,27)
InChIKeyFVVNWVDIXFJFTK-UHFFFAOYSA-N
MW456.01 g/mol
LogP2.60
Rot. Bonds8

About N-(2-carbamoylprop-2-enyl)-5-chloro-3-[ethyl-(4-methylsulfonylcyclohexyl)amino]-2-methylbenzamide

N-(2-carbamoylprop-2-enyl)-5-chloro-3-[ethyl-(4-methylsulfonylcyclohexyl)amino]-2-methylbenzamide (PubChem CID 123957536) has the molecular formula C21H30ClN3O4S and a molecular weight of 456.01 g/mol. Its IUPAC name is N-(2-carbamoylprop-2-enyl)-5-chloro-3-[ethyl-(4-methylsulfonylcyclohexyl)amino]-2-methylbenzamide.

Molecular Properties

Compound NameN-(2-carbamoylprop-2-enyl)-5-chloro-3-[ethyl-(4-methylsulfonylcyclohexyl)amino]-2-methylbenzamide
PubChem CID123957536
Molecular FormulaC21H30ClN3O4S
Molecular Weight456.01 g/mol
Exact Mass455.16
IUPAC NameN-(2-carbamoylprop-2-enyl)-5-chloro-3-[ethyl-(4-methylsulfonylcyclohexyl)amino]-2-methylbenzamide
SMILESC=C(CNC(=O)c1cc(Cl)cc(N(CC)C2CCC(S(C)(=O)=O)CC2)c1C)C(N)=O
InChIInChI=1S/C21H30ClN3O4S/c1-5-25(16-6-8-17(9-7-16)30(4,28)29)19-11-15(22)10-18(14(19)3)21(27)24-12-13(2)20(23)26/h10-11,16-17H,2,5-9,12H2,1,3-4H3,(H2,23,26)(H,24,27)
InChIKeyFVVNWVDIXFJFTK-UHFFFAOYSA-N
XLogP2.60
TPSA109.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.01
LogP ≤ 52.60
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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Related Compounds

5-chloro-3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(1-methylimidazol-4-yl)methyl]benzamide
CID 86288041
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CID 90252874
5-chloro-3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-2-methyl-N-[3-methyl-2-(propan-2-ylcarbamoyl)butyl]benzamide
CID 137382035
5-chloro-3-[ethyl(oxan-4-yl)amino]-N-(1H-imidazol-5-ylmethyl)-2-methylbenzamide
CID 86275883
5-chloro-3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(5-fluoro-2-methoxy-6-methyl-4-oxo-1H-pyridin-3-yl)methyl]-2-methylbenzamide
CID 90252807
5-chloro-3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(4-ethyl-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylbenzamide
CID 90151552
5-chloro-3-[cyclohexyl(ethyl)amino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylbenzamide
CID 66576312
5-chloro-3-[cyclohexyl(ethyl)amino]-2-methyl-N-[(2-oxo-1H-pyridin-3-yl)methyl]benzamide
CID 70913078
5-chloro-3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-2-methyl-N-[(2-methyl-3-morpholin-4-yl-5-oxo-1H-pyrazol-4-yl)methyl]benzamide
CID 90469065
5-chloro-3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(2,7-dimethyl-4-oxo-6H-pyrrolo[1,2-a]pyrimidin-3-yl)methyl]-2-methylbenzamide
CID 158394729
5-chloro-3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-2-methyl-N-[(4-phenyl-1H-imidazol-5-yl)methyl]benzamide
CID 86288461
tert-butyl-[4-[5-chloro-3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-N-ethyl-2-methylanilino]cyclohexyl]carbamic acid
CID 90150990

Frequently Asked Questions

What is the IUPAC name of N-(2-carbamoylprop-2-enyl)-5-chloro-3-[ethyl-(4-methylsulfonylcyclohexyl)amino]-2-methylbenzamide?
The IUPAC name of N-(2-carbamoylprop-2-enyl)-5-chloro-3-[ethyl-(4-methylsulfonylcyclohexyl)amino]-2-methylbenzamide (CID 123957536) is N-(2-carbamoylprop-2-enyl)-5-chloro-3-[ethyl-(4-methylsulfonylcyclohexyl)amino]-2-methylbenzamide.
What is the SMILES notation for N-(2-carbamoylprop-2-enyl)-5-chloro-3-[ethyl-(4-methylsulfonylcyclohexyl)amino]-2-methylbenzamide?
The canonical SMILES for N-(2-carbamoylprop-2-enyl)-5-chloro-3-[ethyl-(4-methylsulfonylcyclohexyl)amino]-2-methylbenzamide is C=C(CNC(=O)c1cc(Cl)cc(N(CC)C2CCC(S(C)(=O)=O)CC2)c1C)C(N)=O.
What is the InChIKey of N-(2-carbamoylprop-2-enyl)-5-chloro-3-[ethyl-(4-methylsulfonylcyclohexyl)amino]-2-methylbenzamide?
The InChIKey is FVVNWVDIXFJFTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30ClN3O4S/c1-5-25(16-6-8-17(9-7-16)30(4,28)29)19-11-15(22)10-18(14(19)3)21(27)24-12-13(2)20(23)26/h10-11,16-17H,2,5-9,12H2,1,3-4H3,(H2,23,26)(H,24,27).
What are the key properties of N-(2-carbamoylprop-2-enyl)-5-chloro-3-[ethyl-(4-methylsulfonylcyclohexyl)amino]-2-methylbenzamide?
N-(2-carbamoylprop-2-enyl)-5-chloro-3-[ethyl-(4-methylsulfonylcyclohexyl)amino]-2-methylbenzamide has a molecular weight of 456.01 g/mol, XLogP of 2.60, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-carbamoylprop-2-enyl)-5-chloro-3-[ethyl-(4-methylsulfonylcyclohexyl)amino]-2-methylbenzamide is sourced from PubChem (CID 123957536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).