[(3S,4R)-4-(4-methoxyphenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]carbamic acid

C16H20N4O5S — CID 90405790

IUPAC[(3S,4R)-4-(4-methoxyphenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]carbamic acid
SMILESCOc1ccc([C@@H]2CN(S(=O)(=O)c3cn(C)cn3)C[C@H]2NC(=O)O)cc1
InChIInChI=1S/C16H20N4O5S/c1-19-9-15(17-10-19)26(23,24)20-7-13(14(8-20)18-16(21)22)11-3-5-12(25-2)6-4-11/h3-6,9-10,13-14,18H,7-8H2,1-2H3,(H,21,22)/t13-,14+/m0/s1
InChIKeyNWFXGCWTPLATST-UONOGXRCSA-N
MW380.43 g/mol
LogP0.85
Rot. Bonds5

About [(3S,4R)-4-(4-methoxyphenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]carbamic acid

[(3S,4R)-4-(4-methoxyphenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]carbamic acid (PubChem CID 90405790) has the molecular formula C16H20N4O5S and a molecular weight of 380.43 g/mol. Its IUPAC name is [(3S,4R)-4-(4-methoxyphenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]carbamic acid.

Molecular Properties

Compound Name[(3S,4R)-4-(4-methoxyphenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]carbamic acid
PubChem CID90405790
Molecular FormulaC16H20N4O5S
Molecular Weight380.43 g/mol
Exact Mass380.12
IUPAC Name[(3S,4R)-4-(4-methoxyphenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]carbamic acid
SMILESCOc1ccc([C@@H]2CN(S(=O)(=O)c3cn(C)cn3)C[C@H]2NC(=O)O)cc1
InChIInChI=1S/C16H20N4O5S/c1-19-9-15(17-10-19)26(23,24)20-7-13(14(8-20)18-16(21)22)11-3-5-12(25-2)6-4-11/h3-6,9-10,13-14,18H,7-8H2,1-2H3,(H,21,22)/t13-,14+/m0/s1
InChIKeyNWFXGCWTPLATST-UONOGXRCSA-N
XLogP0.85
TPSA113.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.43
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]carbamate
CID 140653745
N-[1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]benzamide
CID 90406554
4-chloro-N-[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]benzamide
CID 90406260
4,4-difluoro-N-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]pentanamide
CID 90404394
2-cyano-N-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]benzamide
CID 90405692
2,3-dichloro-N-[1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]benzamide
CID 90405959
1-(2-chlorophenyl)-3-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]urea
CID 90406567
(3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-ol
CID 90405464
[(3R,4R)-4-(1,3-dioxan-2-yl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]carbamic acid
CID 90404546
4-cyano-N-[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]benzamide
CID 90404515
methyl 1-(1-methylimidazol-4-yl)sulfonylazetidine-3-carboxylate
CID 166939431
methyl 2-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]oxyacetate
CID 90405783

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-4-(4-methoxyphenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]carbamic acid?
The IUPAC name of [(3S,4R)-4-(4-methoxyphenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]carbamic acid (CID 90405790) is [(3S,4R)-4-(4-methoxyphenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]carbamic acid.
What is the SMILES notation for [(3S,4R)-4-(4-methoxyphenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]carbamic acid?
The canonical SMILES for [(3S,4R)-4-(4-methoxyphenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]carbamic acid is COc1ccc([C@@H]2CN(S(=O)(=O)c3cn(C)cn3)C[C@H]2NC(=O)O)cc1.
What is the InChIKey of [(3S,4R)-4-(4-methoxyphenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]carbamic acid?
The InChIKey is NWFXGCWTPLATST-UONOGXRCSA-N. The full InChI is InChI=1S/C16H20N4O5S/c1-19-9-15(17-10-19)26(23,24)20-7-13(14(8-20)18-16(21)22)11-3-5-12(25-2)6-4-11/h3-6,9-10,13-14,18H,7-8H2,1-2H3,(H,21,22)/t13-,14+/m0/s1.
What are the key properties of [(3S,4R)-4-(4-methoxyphenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]carbamic acid?
[(3S,4R)-4-(4-methoxyphenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]carbamic acid has a molecular weight of 380.43 g/mol, XLogP of 0.85, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-4-(4-methoxyphenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]carbamic acid is sourced from PubChem (CID 90405790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).