4-[4-[[4-(methylsulfonylmethylsulfonylamino)phenyl]methoxy]phenyl]-N-[(1-phenylazetidin-3-yl)methyl]imidazole-1-carboxamide

C29H31N5O6S2 — CID 167474108

IUPAC4-[4-[[4-(methylsulfonylmethylsulfonylamino)phenyl]methoxy]phenyl]-N-[(1-phenylazetidin-3-yl)methyl]imidazole-1-carboxamide
SMILESCS(=O)(=O)CS(=O)(=O)Nc1ccc(COc2ccc(-c3cn(C(=O)NCC4CN(c5ccccc5)C4)cn3)cc2)cc1
InChIInChI=1S/C29H31N5O6S2/c1-41(36,37)21-42(38,39)32-25-11-7-22(8-12-25)19-40-27-13-9-24(10-14-27)28-18-34(20-31-28)29(35)30-15-23-16-33(17-23)26-5-3-2-4-6-26/h2-14,18,20,23,32H,15-17,19,21H2,1H3,(H,30,35)
InChIKeyKLMGAKXQNUQLSD-UHFFFAOYSA-N
MW609.73 g/mol
LogP3.57
Rot. Bonds11

About 4-[4-[[4-(methylsulfonylmethylsulfonylamino)phenyl]methoxy]phenyl]-N-[(1-phenylazetidin-3-yl)methyl]imidazole-1-carboxamide

4-[4-[[4-(methylsulfonylmethylsulfonylamino)phenyl]methoxy]phenyl]-N-[(1-phenylazetidin-3-yl)methyl]imidazole-1-carboxamide (PubChem CID 167474108) has the molecular formula C29H31N5O6S2 and a molecular weight of 609.73 g/mol. Its IUPAC name is 4-[4-[[4-(methylsulfonylmethylsulfonylamino)phenyl]methoxy]phenyl]-N-[(1-phenylazetidin-3-yl)methyl]imidazole-1-carboxamide.

Molecular Properties

Compound Name4-[4-[[4-(methylsulfonylmethylsulfonylamino)phenyl]methoxy]phenyl]-N-[(1-phenylazetidin-3-yl)methyl]imidazole-1-carboxamide
PubChem CID167474108
Molecular FormulaC29H31N5O6S2
Molecular Weight609.73 g/mol
Exact Mass609.17
IUPAC Name4-[4-[[4-(methylsulfonylmethylsulfonylamino)phenyl]methoxy]phenyl]-N-[(1-phenylazetidin-3-yl)methyl]imidazole-1-carboxamide
SMILESCS(=O)(=O)CS(=O)(=O)Nc1ccc(COc2ccc(-c3cn(C(=O)NCC4CN(c5ccccc5)C4)cn3)cc2)cc1
InChIInChI=1S/C29H31N5O6S2/c1-41(36,37)21-42(38,39)32-25-11-7-22(8-12-25)19-40-27-13-9-24(10-14-27)28-18-34(20-31-28)29(35)30-15-23-16-33(17-23)26-5-3-2-4-6-26/h2-14,18,20,23,32H,15-17,19,21H2,1H3,(H,30,35)
InChIKeyKLMGAKXQNUQLSD-UHFFFAOYSA-N
XLogP3.57
TPSA139.70 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.73
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

4-[4-[(4-methylsulfonylphenyl)methoxy]phenyl]-N-[[(3R)-1-phenylpyrrolidin-3-yl]methyl]imidazole-1-carboxamide
CID 167474040
4-[4-[(1-methyltriazol-4-yl)methoxy]phenyl]-N-[(1-phenylpyrrolidin-3-yl)methyl]imidazole-1-carboxamide
CID 167474235
4-[4-[(4-methylsulfonylphenyl)methoxy]phenyl]-N-[(4-methylsulfonylphenyl)methyl]imidazole-1-carboxamide
CID 167474264
N-[2-(2,3-dihydro-1-benzofuran-2-yl)ethyl]-4-[4-[(4-methylsulfonylphenyl)methoxy]phenyl]imidazole-1-carboxamide
CID 167474140
4-[4-[(3-morpholin-4-ylphenyl)methoxy]phenyl]-N-(4-phenylbutyl)imidazole-1-carboxamide
CID 167474015
4-[4-[(4-methylsulfonylphenyl)methoxy]phenyl]-N-(4-pyrazol-1-ylbutyl)imidazole-1-carboxamide
CID 176736364
tert-butyl 4-[4-[[4-(cyclopropanecarbonylamino)phenyl]methoxy]phenyl]imidazole-1-carboxylate
CID 167473977
[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-methyl-[4-(4-phenylmethoxyphenyl)imidazole-1-carbonyl]azanium
CID 144785567
N-(3-methylbutyl)-4-phenylimidazole-1-carboxamide
CID 156708451
tert-butyl 4-[4-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methoxy]phenyl]imidazole-1-carboxylate
CID 167474178
N-methyl-4-phenylimidazole-1-carboxamide
CID 66713962
4-(methanesulfonamido)-N-[(1-phenylpyrrolidin-3-yl)methyl]benzamide
CID 47026976

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-(methylsulfonylmethylsulfonylamino)phenyl]methoxy]phenyl]-N-[(1-phenylazetidin-3-yl)methyl]imidazole-1-carboxamide?
The IUPAC name of 4-[4-[[4-(methylsulfonylmethylsulfonylamino)phenyl]methoxy]phenyl]-N-[(1-phenylazetidin-3-yl)methyl]imidazole-1-carboxamide (CID 167474108) is 4-[4-[[4-(methylsulfonylmethylsulfonylamino)phenyl]methoxy]phenyl]-N-[(1-phenylazetidin-3-yl)methyl]imidazole-1-carboxamide.
What is the SMILES notation for 4-[4-[[4-(methylsulfonylmethylsulfonylamino)phenyl]methoxy]phenyl]-N-[(1-phenylazetidin-3-yl)methyl]imidazole-1-carboxamide?
The canonical SMILES for 4-[4-[[4-(methylsulfonylmethylsulfonylamino)phenyl]methoxy]phenyl]-N-[(1-phenylazetidin-3-yl)methyl]imidazole-1-carboxamide is CS(=O)(=O)CS(=O)(=O)Nc1ccc(COc2ccc(-c3cn(C(=O)NCC4CN(c5ccccc5)C4)cn3)cc2)cc1.
What is the InChIKey of 4-[4-[[4-(methylsulfonylmethylsulfonylamino)phenyl]methoxy]phenyl]-N-[(1-phenylazetidin-3-yl)methyl]imidazole-1-carboxamide?
The InChIKey is KLMGAKXQNUQLSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O6S2/c1-41(36,37)21-42(38,39)32-25-11-7-22(8-12-25)19-40-27-13-9-24(10-14-27)28-18-34(20-31-28)29(35)30-15-23-16-33(17-23)26-5-3-2-4-6-26/h2-14,18,20,23,32H,15-17,19,21H2,1H3,(H,30,35).
What are the key properties of 4-[4-[[4-(methylsulfonylmethylsulfonylamino)phenyl]methoxy]phenyl]-N-[(1-phenylazetidin-3-yl)methyl]imidazole-1-carboxamide?
4-[4-[[4-(methylsulfonylmethylsulfonylamino)phenyl]methoxy]phenyl]-N-[(1-phenylazetidin-3-yl)methyl]imidazole-1-carboxamide has a molecular weight of 609.73 g/mol, XLogP of 3.57, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[4-(methylsulfonylmethylsulfonylamino)phenyl]methoxy]phenyl]-N-[(1-phenylazetidin-3-yl)methyl]imidazole-1-carboxamide is sourced from PubChem (CID 167474108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).