N-[2-[(4-chloro-2,5-dimethylphenyl)sulfonylmethylamino]ethyl]-3-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-N-methylpropanamide

C24H31ClN4O3S — CID 69421867

IUPACN-[2-[(4-chloro-2,5-dimethylphenyl)sulfonylmethylamino]ethyl]-3-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-N-methylpropanamide
SMILESCc1cc(S(=O)(=O)CNCCN(C)C(=O)CCc2ccc(C3=NCCN3)cc2)c(C)cc1Cl
InChIInChI=1S/C24H31ClN4O3S/c1-17-15-22(18(2)14-21(17)25)33(31,32)16-26-12-13-29(3)23(30)9-6-19-4-7-20(8-5-19)24-27-10-11-28-24/h4-5,7-8,14-15,26H,6,9-13,16H2,1-3H3,(H,27,28)
InChIKeyJJLDQCQIZYAVRA-UHFFFAOYSA-N
MW491.06 g/mol
LogP2.72
Rot. Bonds10

About N-[2-[(4-chloro-2,5-dimethylphenyl)sulfonylmethylamino]ethyl]-3-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-N-methylpropanamide

N-[2-[(4-chloro-2,5-dimethylphenyl)sulfonylmethylamino]ethyl]-3-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-N-methylpropanamide (PubChem CID 69421867) has the molecular formula C24H31ClN4O3S and a molecular weight of 491.06 g/mol. Its IUPAC name is N-[2-[(4-chloro-2,5-dimethylphenyl)sulfonylmethylamino]ethyl]-3-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-N-methylpropanamide.

Molecular Properties

Compound NameN-[2-[(4-chloro-2,5-dimethylphenyl)sulfonylmethylamino]ethyl]-3-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-N-methylpropanamide
PubChem CID69421867
Molecular FormulaC24H31ClN4O3S
Molecular Weight491.06 g/mol
Exact Mass490.18
IUPAC NameN-[2-[(4-chloro-2,5-dimethylphenyl)sulfonylmethylamino]ethyl]-3-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-N-methylpropanamide
SMILESCc1cc(S(=O)(=O)CNCCN(C)C(=O)CCc2ccc(C3=NCCN3)cc2)c(C)cc1Cl
InChIInChI=1S/C24H31ClN4O3S/c1-17-15-22(18(2)14-21(17)25)33(31,32)16-26-12-13-29(3)23(30)9-6-19-4-7-20(8-5-19)24-27-10-11-28-24/h4-5,7-8,14-15,26H,6,9-13,16H2,1-3H3,(H,27,28)
InChIKeyJJLDQCQIZYAVRA-UHFFFAOYSA-N
XLogP2.72
TPSA90.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.06
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[(2,4-dichloro-5-methylphenyl)sulfonyl-methylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylpropanamide
CID 11591581
3-[(3,5-dichloro-4-hydroxyphenyl)sulfonylmethylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylpropanamide
CID 69423057
4-[(2,3-dichlorophenyl)sulfonylmethylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylbutanamide
CID 69421728
N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-4-[(5-fluoro-2-methylphenyl)sulfonylmethylamino]-N-methylbutanamide;2,2,2-trifluoroacetic acid
CID 69425069
4-[(2,5-dichlorophenyl)sulfonylmethylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylbutanamide;2,2,2-trifluoroacetic acid
CID 69421715
4-[(3,4-dichlorophenyl)sulfonylmethylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylbutanamide;2,2,2-trifluoroacetic acid
CID 69423248
5-[[(4-chloro-2,5-dimethylphenyl)sulfonyl-methylamino]methyl]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylfuran-3-carboxamide
CID 58393096
4-[(4,5-dichlorothiophen-2-yl)sulfonylmethylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylbutanamide;2,2,2-trifluoroacetic acid
CID 69426933
4-[(5-chloro-2-methoxyphenyl)sulfonylmethylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylbutanamide;2,2,2-trifluoroacetic acid
CID 69424719
3-[(2,6-dichlorophenyl)sulfonylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylpropanamide
CID 143223977
N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methyl-4-(thiophen-3-ylsulfonylmethylamino)butanamide
CID 69424579
3-[(4-chloro-3-nitrophenyl)sulfonylmethylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylpropanamide;2,2,2-trifluoroacetic acid
CID 69422184

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-chloro-2,5-dimethylphenyl)sulfonylmethylamino]ethyl]-3-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-N-methylpropanamide?
The IUPAC name of N-[2-[(4-chloro-2,5-dimethylphenyl)sulfonylmethylamino]ethyl]-3-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-N-methylpropanamide (CID 69421867) is N-[2-[(4-chloro-2,5-dimethylphenyl)sulfonylmethylamino]ethyl]-3-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-N-methylpropanamide.
What is the SMILES notation for N-[2-[(4-chloro-2,5-dimethylphenyl)sulfonylmethylamino]ethyl]-3-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-N-methylpropanamide?
The canonical SMILES for N-[2-[(4-chloro-2,5-dimethylphenyl)sulfonylmethylamino]ethyl]-3-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-N-methylpropanamide is Cc1cc(S(=O)(=O)CNCCN(C)C(=O)CCc2ccc(C3=NCCN3)cc2)c(C)cc1Cl.
What is the InChIKey of N-[2-[(4-chloro-2,5-dimethylphenyl)sulfonylmethylamino]ethyl]-3-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-N-methylpropanamide?
The InChIKey is JJLDQCQIZYAVRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClN4O3S/c1-17-15-22(18(2)14-21(17)25)33(31,32)16-26-12-13-29(3)23(30)9-6-19-4-7-20(8-5-19)24-27-10-11-28-24/h4-5,7-8,14-15,26H,6,9-13,16H2,1-3H3,(H,27,28).
What are the key properties of N-[2-[(4-chloro-2,5-dimethylphenyl)sulfonylmethylamino]ethyl]-3-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-N-methylpropanamide?
N-[2-[(4-chloro-2,5-dimethylphenyl)sulfonylmethylamino]ethyl]-3-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-N-methylpropanamide has a molecular weight of 491.06 g/mol, XLogP of 2.72, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-chloro-2,5-dimethylphenyl)sulfonylmethylamino]ethyl]-3-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-N-methylpropanamide is sourced from PubChem (CID 69421867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).