4-[(4-butoxyphenyl)sulfonylmethylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylbutanamide

C27H38N4O4S — CID 69423831

IUPAC4-[(4-butoxyphenyl)sulfonylmethylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylbutanamide
SMILESCCCCOc1ccc(S(=O)(=O)CNCCCC(=O)N(C)CCc2ccc(C3=NCCN3)cc2)cc1
InChIInChI=1S/C27H38N4O4S/c1-3-4-20-35-24-11-13-25(14-12-24)36(33,34)21-28-16-5-6-26(32)31(2)19-15-22-7-9-23(10-8-22)27-29-17-18-30-27/h7-14,28H,3-6,15-21H2,1-2H3,(H,29,30)
InChIKeyKQGMULVOLOWDMJ-UHFFFAOYSA-N
MW514.69 g/mol
LogP3.02
Rot. Bonds15

About 4-[(4-butoxyphenyl)sulfonylmethylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylbutanamide

4-[(4-butoxyphenyl)sulfonylmethylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylbutanamide (PubChem CID 69423831) has the molecular formula C27H38N4O4S and a molecular weight of 514.69 g/mol. Its IUPAC name is 4-[(4-butoxyphenyl)sulfonylmethylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylbutanamide.

Molecular Properties

Compound Name4-[(4-butoxyphenyl)sulfonylmethylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylbutanamide
PubChem CID69423831
Molecular FormulaC27H38N4O4S
Molecular Weight514.69 g/mol
Exact Mass514.26
IUPAC Name4-[(4-butoxyphenyl)sulfonylmethylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylbutanamide
SMILESCCCCOc1ccc(S(=O)(=O)CNCCCC(=O)N(C)CCc2ccc(C3=NCCN3)cc2)cc1
InChIInChI=1S/C27H38N4O4S/c1-3-4-20-35-24-11-13-25(14-12-24)36(33,34)21-28-16-5-6-26(32)31(2)19-15-22-7-9-23(10-8-22)27-29-17-18-30-27/h7-14,28H,3-6,15-21H2,1-2H3,(H,29,30)
InChIKeyKQGMULVOLOWDMJ-UHFFFAOYSA-N
XLogP3.02
TPSA100.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.69
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methyl-4-(thiophen-3-ylsulfonylmethylamino)butanamide
CID 69424579
4-[(2,3-dichlorophenyl)sulfonylmethylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylbutanamide
CID 69421728
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
3-[(3,5-dichloro-4-hydroxyphenyl)sulfonylmethylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylpropanamide
CID 69423057
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]-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-[(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
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
4-[benzenesulfonyl(methyl)amino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylbutanamide
CID 11640788
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
N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methyl-4-[methyl(naphthalen-2-ylsulfonyl)amino]butanamide
CID 58638734

Frequently Asked Questions

What is the IUPAC name of 4-[(4-butoxyphenyl)sulfonylmethylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylbutanamide?
The IUPAC name of 4-[(4-butoxyphenyl)sulfonylmethylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylbutanamide (CID 69423831) is 4-[(4-butoxyphenyl)sulfonylmethylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylbutanamide.
What is the SMILES notation for 4-[(4-butoxyphenyl)sulfonylmethylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylbutanamide?
The canonical SMILES for 4-[(4-butoxyphenyl)sulfonylmethylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylbutanamide is CCCCOc1ccc(S(=O)(=O)CNCCCC(=O)N(C)CCc2ccc(C3=NCCN3)cc2)cc1.
What is the InChIKey of 4-[(4-butoxyphenyl)sulfonylmethylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylbutanamide?
The InChIKey is KQGMULVOLOWDMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N4O4S/c1-3-4-20-35-24-11-13-25(14-12-24)36(33,34)21-28-16-5-6-26(32)31(2)19-15-22-7-9-23(10-8-22)27-29-17-18-30-27/h7-14,28H,3-6,15-21H2,1-2H3,(H,29,30).
What are the key properties of 4-[(4-butoxyphenyl)sulfonylmethylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylbutanamide?
4-[(4-butoxyphenyl)sulfonylmethylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylbutanamide has a molecular weight of 514.69 g/mol, XLogP of 3.02, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-butoxyphenyl)sulfonylmethylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylbutanamide is sourced from PubChem (CID 69423831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).