N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-4-[(3-fluorophenyl)sulfonyl-methylamino]-N-methylbutanamide

C23H29FN4O3S — CID 58638683

IUPACN-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-4-[(3-fluorophenyl)sulfonyl-methylamino]-N-methylbutanamide
SMILESCN(CCc1ccc(C2=NCCN2)cc1)C(=O)CCCN(C)S(=O)(=O)c1cccc(F)c1
InChIInChI=1S/C23H29FN4O3S/c1-27(16-12-18-8-10-19(11-9-18)23-25-13-14-26-23)22(29)7-4-15-28(2)32(30,31)21-6-3-5-20(24)17-21/h3,5-6,8-11,17H,4,7,12-16H2,1-2H3,(H,25,26)
InChIKeyBSWUIVVEHCMLIX-UHFFFAOYSA-N
MW460.58 g/mol
LogP2.28
Rot. Bonds10

About N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-4-[(3-fluorophenyl)sulfonyl-methylamino]-N-methylbutanamide

N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-4-[(3-fluorophenyl)sulfonyl-methylamino]-N-methylbutanamide (PubChem CID 58638683) has the molecular formula C23H29FN4O3S and a molecular weight of 460.58 g/mol. Its IUPAC name is N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-4-[(3-fluorophenyl)sulfonyl-methylamino]-N-methylbutanamide.

Molecular Properties

Compound NameN-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-4-[(3-fluorophenyl)sulfonyl-methylamino]-N-methylbutanamide
PubChem CID58638683
Molecular FormulaC23H29FN4O3S
Molecular Weight460.58 g/mol
Exact Mass460.19
IUPAC NameN-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-4-[(3-fluorophenyl)sulfonyl-methylamino]-N-methylbutanamide
SMILESCN(CCc1ccc(C2=NCCN2)cc1)C(=O)CCCN(C)S(=O)(=O)c1cccc(F)c1
InChIInChI=1S/C23H29FN4O3S/c1-27(16-12-18-8-10-19(11-9-18)23-25-13-14-26-23)22(29)7-4-15-28(2)32(30,31)21-6-3-5-20(24)17-21/h3,5-6,8-11,17H,4,7,12-16H2,1-2H3,(H,25,26)
InChIKeyBSWUIVVEHCMLIX-UHFFFAOYSA-N
XLogP2.28
TPSA82.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.58
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(S)-3-(4-Carbamimidoyl-phenyl)-N-cyclopentyl-N-methyl-2-(4-propyl-benzenesulfonylamino)-propionamide
CID 44291445
(2S)-3-[4-[(Z)-C-aminocarbonohydrazonoyl]-2-fluorophenyl]-N-cyclopentyl-N-methyl-2-[(4-propylphenyl)sulfonylamino]propanamide
CID 44461663
N-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]methyl]-N-methyl-2-[2-[methyl-[2-(trifluoromethyl)phenyl]sulfonylamino]ethoxy]acetamide
CID 57342845
2-[2-[(2,6-difluorophenyl)sulfonyl-methylamino]ethoxy]-N-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]methyl]-N-methylacetamide
CID 57343016
2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-[(4-methylphenyl)methyl]acetamide
CID 9325508
(2S)-3-[4-[(Z)-C-aminocarbonohydrazonoyl]-3-fluorophenyl]-N-cyclopentyl-N-methyl-2-[(4-propylphenyl)sulfonylamino]propanamide
CID 44462009
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(4-fluorophenyl)methyl]propanamide
CID 135512265
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-[(4-methylphenyl)methyl]butanamide
CID 135585128
1-[4-Ethyl-5-(4-methylphenyl)-1,1-dioxido-3-isothiazolyl]-N-(4-methylbenzyl)-4-piperidinecarboxamide
CID 16011498
N-Benzyl-1-[5-(4-isopropylphenyl)-4-methyl-1,1-dioxido-3-isothiazolyl]-4-piperidinecarboxamide
CID 16026104
N-[2-[4-[[5-oxo-2-propyl-4,4-bis(trifluoromethyl)imidazol-1-yl]methyl]phenyl]phenyl]sulfonylhexanamide
CID 44210873
1-[5-(4-Fluorophenyl)-4-methyl-1,1-dioxido-3-isothiazolyl]-N-(2-phenylethyl)-4-piperidinecarboxamide
CID 16026170

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-4-[(3-fluorophenyl)sulfonyl-methylamino]-N-methylbutanamide?
The IUPAC name of N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-4-[(3-fluorophenyl)sulfonyl-methylamino]-N-methylbutanamide (CID 58638683) is N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-4-[(3-fluorophenyl)sulfonyl-methylamino]-N-methylbutanamide.
What is the SMILES notation for N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-4-[(3-fluorophenyl)sulfonyl-methylamino]-N-methylbutanamide?
The canonical SMILES for N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-4-[(3-fluorophenyl)sulfonyl-methylamino]-N-methylbutanamide is CN(CCc1ccc(C2=NCCN2)cc1)C(=O)CCCN(C)S(=O)(=O)c1cccc(F)c1.
What is the InChIKey of N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-4-[(3-fluorophenyl)sulfonyl-methylamino]-N-methylbutanamide?
The InChIKey is BSWUIVVEHCMLIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN4O3S/c1-27(16-12-18-8-10-19(11-9-18)23-25-13-14-26-23)22(29)7-4-15-28(2)32(30,31)21-6-3-5-20(24)17-21/h3,5-6,8-11,17H,4,7,12-16H2,1-2H3,(H,25,26).
What are the key properties of N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-4-[(3-fluorophenyl)sulfonyl-methylamino]-N-methylbutanamide?
N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-4-[(3-fluorophenyl)sulfonyl-methylamino]-N-methylbutanamide has a molecular weight of 460.58 g/mol, XLogP of 2.28, 10 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]-4-[(3-fluorophenyl)sulfonyl-methylamino]-N-methylbutanamide is sourced from PubChem (CID 58638683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).