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

C23H29N5O5S — CID 11677513

IUPACN-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methyl-4-[methyl-(3-nitrophenyl)sulfonylamino]butanamide
SMILESCN(CCc1ccc(C2=NCCN2)cc1)C(=O)CCCN(C)S(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C23H29N5O5S/c1-26(16-12-18-8-10-19(11-9-18)23-24-13-14-25-23)22(29)7-4-15-27(2)34(32,33)21-6-3-5-20(17-21)28(30)31/h3,5-6,8-11,17H,4,7,12-16H2,1-2H3,(H,24,25)
InChIKeyPOMDWSKZZUBGAS-UHFFFAOYSA-N
MW487.58 g/mol
LogP2.05
Rot. Bonds11

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

N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methyl-4-[methyl-(3-nitrophenyl)sulfonylamino]butanamide (PubChem CID 11677513) has the molecular formula C23H29N5O5S and a molecular weight of 487.58 g/mol. Its IUPAC name is N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methyl-4-[methyl-(3-nitrophenyl)sulfonylamino]butanamide.

Molecular Properties

Compound NameN-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methyl-4-[methyl-(3-nitrophenyl)sulfonylamino]butanamide
PubChem CID11677513
Molecular FormulaC23H29N5O5S
Molecular Weight487.58 g/mol
Exact Mass487.19
IUPAC NameN-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methyl-4-[methyl-(3-nitrophenyl)sulfonylamino]butanamide
SMILESCN(CCc1ccc(C2=NCCN2)cc1)C(=O)CCCN(C)S(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C23H29N5O5S/c1-26(16-12-18-8-10-19(11-9-18)23-24-13-14-25-23)22(29)7-4-15-27(2)34(32,33)21-6-3-5-20(17-21)28(30)31/h3,5-6,8-11,17H,4,7,12-16H2,1-2H3,(H,24,25)
InChIKeyPOMDWSKZZUBGAS-UHFFFAOYSA-N
XLogP2.05
TPSA125.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.58
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(4-chloro-3-nitrophenyl)sulfonyl-methylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylbutanamide
CID 11642154
4-[benzenesulfonyl(methyl)amino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylbutanamide
CID 11640788
N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methyl-4-[methyl(naphthalen-2-ylsulfonyl)amino]butanamide
CID 58638734
N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methyl-3-[methyl-(4-methylphenyl)sulfonylamino]propanamide
CID 11662210
N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methyl-3-[methyl-(4-propylphenyl)sulfonylamino]propanamide
CID 11719752
N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methyl-4-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]butanamide
CID 58638694
N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-4-[furan-2-ylsulfonyl(methyl)amino]-N-methylbutanamide
CID 11711712
N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methyl-4-[methyl-(4-pentylphenyl)sulfonylamino]butanamide;2,2,2-trifluoroacetic acid
CID 69424593
N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methyl-3-[methyl-(4-phenylphenyl)sulfonylamino]propanamide;2,2,2-trifluoroacetic acid
CID 69436012
3-[cyclopropylsulfonyl(methyl)amino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylpropanamide
CID 11661136
3-[(2,4-dichloro-5-methylphenyl)sulfonyl-methylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylpropanamide
CID 11591581
N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-3-[(3,5-dimethylphenyl)sulfonylamino]-N-methylpropanamide
CID 143223940

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methyl-4-[methyl-(3-nitrophenyl)sulfonylamino]butanamide?
The IUPAC name of N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methyl-4-[methyl-(3-nitrophenyl)sulfonylamino]butanamide (CID 11677513) is N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methyl-4-[methyl-(3-nitrophenyl)sulfonylamino]butanamide.
What is the SMILES notation for N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methyl-4-[methyl-(3-nitrophenyl)sulfonylamino]butanamide?
The canonical SMILES for N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methyl-4-[methyl-(3-nitrophenyl)sulfonylamino]butanamide is CN(CCc1ccc(C2=NCCN2)cc1)C(=O)CCCN(C)S(=O)(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methyl-4-[methyl-(3-nitrophenyl)sulfonylamino]butanamide?
The InChIKey is POMDWSKZZUBGAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O5S/c1-26(16-12-18-8-10-19(11-9-18)23-24-13-14-25-23)22(29)7-4-15-27(2)34(32,33)21-6-3-5-20(17-21)28(30)31/h3,5-6,8-11,17H,4,7,12-16H2,1-2H3,(H,24,25).
What are the key properties of N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methyl-4-[methyl-(3-nitrophenyl)sulfonylamino]butanamide?
N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methyl-4-[methyl-(3-nitrophenyl)sulfonylamino]butanamide has a molecular weight of 487.58 g/mol, XLogP of 2.05, 11 rotatable bonds, 1 hydrogen bond donors, and 7 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-4-[methyl-(3-nitrophenyl)sulfonylamino]butanamide is sourced from PubChem (CID 11677513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).