N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methyl-3-[methyl-(4-methylphenyl)sulfonylamino]propanamide

C23H30N4O3S — CID 11662210

IUPACN-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methyl-3-[methyl-(4-methylphenyl)sulfonylamino]propanamide
SMILESCc1ccc(S(=O)(=O)N(C)CCC(=O)N(C)CCc2ccc(C3=NCCN3)cc2)cc1
InChIInChI=1S/C23H30N4O3S/c1-18-4-10-21(11-5-18)31(29,30)27(3)17-13-22(28)26(2)16-12-19-6-8-20(9-7-19)23-24-14-15-25-23/h4-11H,12-17H2,1-3H3,(H,24,25)
InChIKeyWICMACKRHHKXMW-UHFFFAOYSA-N
MW442.59 g/mol
LogP2.06
Rot. Bonds9

About N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methyl-3-[methyl-(4-methylphenyl)sulfonylamino]propanamide

N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methyl-3-[methyl-(4-methylphenyl)sulfonylamino]propanamide (PubChem CID 11662210) has the molecular formula C23H30N4O3S and a molecular weight of 442.59 g/mol. Its IUPAC name is N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methyl-3-[methyl-(4-methylphenyl)sulfonylamino]propanamide.

Molecular Properties

Compound NameN-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methyl-3-[methyl-(4-methylphenyl)sulfonylamino]propanamide
PubChem CID11662210
Molecular FormulaC23H30N4O3S
Molecular Weight442.59 g/mol
Exact Mass442.20
IUPAC NameN-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methyl-3-[methyl-(4-methylphenyl)sulfonylamino]propanamide
SMILESCc1ccc(S(=O)(=O)N(C)CCC(=O)N(C)CCc2ccc(C3=NCCN3)cc2)cc1
InChIInChI=1S/C23H30N4O3S/c1-18-4-10-21(11-5-18)31(29,30)27(3)17-13-22(28)26(2)16-12-19-6-8-20(9-7-19)23-24-14-15-25-23/h4-11H,12-17H2,1-3H3,(H,24,25)
InChIKeyWICMACKRHHKXMW-UHFFFAOYSA-N
XLogP2.06
TPSA82.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.59
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 44461986
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CID 16026162
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CID 445428
N(alpha)-tosylglycyl-4-amidinophenylalanine piperidide
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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methyl-3-[methyl-(4-methylphenyl)sulfonylamino]propanamide?
The IUPAC name of N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methyl-3-[methyl-(4-methylphenyl)sulfonylamino]propanamide (CID 11662210) is N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methyl-3-[methyl-(4-methylphenyl)sulfonylamino]propanamide.
What is the SMILES notation for N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methyl-3-[methyl-(4-methylphenyl)sulfonylamino]propanamide?
The canonical SMILES for N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methyl-3-[methyl-(4-methylphenyl)sulfonylamino]propanamide is Cc1ccc(S(=O)(=O)N(C)CCC(=O)N(C)CCc2ccc(C3=NCCN3)cc2)cc1.
What is the InChIKey of N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methyl-3-[methyl-(4-methylphenyl)sulfonylamino]propanamide?
The InChIKey is WICMACKRHHKXMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O3S/c1-18-4-10-21(11-5-18)31(29,30)27(3)17-13-22(28)26(2)16-12-19-6-8-20(9-7-19)23-24-14-15-25-23/h4-11H,12-17H2,1-3H3,(H,24,25).
What are the key properties of N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methyl-3-[methyl-(4-methylphenyl)sulfonylamino]propanamide?
N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methyl-3-[methyl-(4-methylphenyl)sulfonylamino]propanamide has a molecular weight of 442.59 g/mol, XLogP of 2.06, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methyl-3-[methyl-(4-methylphenyl)sulfonylamino]propanamide is sourced from PubChem (CID 11662210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).