N-[[2-[(3-chlorophenyl)methylsulfonyl]-3-propan-2-ylimidazol-4-yl]methyl]-N-(oxolan-2-ylmethyl)-1,3-benzodioxole-5-carboxamide

C27H30ClN3O6S — CID 83272982

IUPACN-[[2-[(3-chlorophenyl)methylsulfonyl]-3-propan-2-ylimidazol-4-yl]methyl]-N-(oxolan-2-ylmethyl)-1,3-benzodioxole-5-carboxamide
SMILESCC(C)n1c(CN(CC2CCCO2)C(=O)c2ccc3c(c2)OCO3)cnc1S(=O)(=O)Cc1cccc(Cl)c1
InChIInChI=1S/C27H30ClN3O6S/c1-18(2)31-22(13-29-27(31)38(33,34)16-19-5-3-6-21(28)11-19)14-30(15-23-7-4-10-35-23)26(32)20-8-9-24-25(12-20)37-17-36-24/h3,5-6,8-9,11-13,18,23H,4,7,10,14-17H2,1-2H3
InChIKeyMUVZOBZGWMWETJ-UHFFFAOYSA-N
MW560.07 g/mol
LogP4.64
Rot. Bonds9

About N-[[2-[(3-chlorophenyl)methylsulfonyl]-3-propan-2-ylimidazol-4-yl]methyl]-N-(oxolan-2-ylmethyl)-1,3-benzodioxole-5-carboxamide

N-[[2-[(3-chlorophenyl)methylsulfonyl]-3-propan-2-ylimidazol-4-yl]methyl]-N-(oxolan-2-ylmethyl)-1,3-benzodioxole-5-carboxamide (PubChem CID 83272982) has the molecular formula C27H30ClN3O6S and a molecular weight of 560.07 g/mol. Its IUPAC name is N-[[2-[(3-chlorophenyl)methylsulfonyl]-3-propan-2-ylimidazol-4-yl]methyl]-N-(oxolan-2-ylmethyl)-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[[2-[(3-chlorophenyl)methylsulfonyl]-3-propan-2-ylimidazol-4-yl]methyl]-N-(oxolan-2-ylmethyl)-1,3-benzodioxole-5-carboxamide
PubChem CID83272982
Molecular FormulaC27H30ClN3O6S
Molecular Weight560.07 g/mol
Exact Mass559.15
IUPAC NameN-[[2-[(3-chlorophenyl)methylsulfonyl]-3-propan-2-ylimidazol-4-yl]methyl]-N-(oxolan-2-ylmethyl)-1,3-benzodioxole-5-carboxamide
SMILESCC(C)n1c(CN(CC2CCCO2)C(=O)c2ccc3c(c2)OCO3)cnc1S(=O)(=O)Cc1cccc(Cl)c1
InChIInChI=1S/C27H30ClN3O6S/c1-18(2)31-22(13-29-27(31)38(33,34)16-19-5-3-6-21(28)11-19)14-30(15-23-7-4-10-35-23)26(32)20-8-9-24-25(12-20)37-17-36-24/h3,5-6,8-9,11-13,18,23H,4,7,10,14-17H2,1-2H3
InChIKeyMUVZOBZGWMWETJ-UHFFFAOYSA-N
XLogP4.64
TPSA99.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.07
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

N-[[2-[(3-chlorophenyl)methylsulfonyl]-3-propan-2-ylimidazol-4-yl]methyl]-4-fluoro-N-(oxolan-2-ylmethyl)benzamide
CID 83280759
N-[[2-[(3-chlorophenyl)methylsulfonyl]-3-propan-2-ylimidazol-4-yl]methyl]-3-methyl-N-[[(2R)-oxolan-2-yl]methyl]butanamide
CID 93149419
N-[[2-[(3-chlorophenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-4-fluoro-N-(oxolan-2-ylmethyl)benzamide
CID 42824317
4-methyl-N-[[2-[(2-methylphenyl)methylsulfonyl]-3-propan-2-ylimidazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 93146634
N-[[2-[(3-chlorophenyl)methylsulfonyl]-3-propan-2-ylimidazol-4-yl]methyl]-1-(oxolan-2-yl)methanamine
CID 42824244
1-[[2-[(3-chlorophenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-3-ethyl-1-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 93147414
N-[[2-benzylsulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]-3-chloro-N-ethylbenzamide
CID 83282315
N-[[2-[(3-chlorophenyl)methylsulfonyl]-3-propan-2-ylimidazol-4-yl]methyl]-3-methoxy-N-(2-morpholin-4-ylethyl)benzamide
CID 42826097
N-[[2-[(2-methylphenyl)methylsulfonyl]-3-propan-2-ylimidazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]cyclopentanecarboxamide
CID 93146637
N-[(2-benzylsulfonyl-3-cyclopropylimidazol-4-yl)methyl]-2,4-dichloro-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 98237783
3-chloro-N-[[2-[(4-methylphenyl)methylsulfonyl]-3-propan-2-ylimidazol-4-yl]methyl]-N-(2-methylpropyl)benzamide
CID 83287497
N-[[3-cyclohexyl-2-[(3-methylphenyl)methylsulfonyl]imidazol-4-yl]methyl]-2-methyl-N-[[(2S)-oxolan-2-yl]methyl]propanamide
CID 93146662

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(3-chlorophenyl)methylsulfonyl]-3-propan-2-ylimidazol-4-yl]methyl]-N-(oxolan-2-ylmethyl)-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[[2-[(3-chlorophenyl)methylsulfonyl]-3-propan-2-ylimidazol-4-yl]methyl]-N-(oxolan-2-ylmethyl)-1,3-benzodioxole-5-carboxamide (CID 83272982) is N-[[2-[(3-chlorophenyl)methylsulfonyl]-3-propan-2-ylimidazol-4-yl]methyl]-N-(oxolan-2-ylmethyl)-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[[2-[(3-chlorophenyl)methylsulfonyl]-3-propan-2-ylimidazol-4-yl]methyl]-N-(oxolan-2-ylmethyl)-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[[2-[(3-chlorophenyl)methylsulfonyl]-3-propan-2-ylimidazol-4-yl]methyl]-N-(oxolan-2-ylmethyl)-1,3-benzodioxole-5-carboxamide is CC(C)n1c(CN(CC2CCCO2)C(=O)c2ccc3c(c2)OCO3)cnc1S(=O)(=O)Cc1cccc(Cl)c1.
What is the InChIKey of N-[[2-[(3-chlorophenyl)methylsulfonyl]-3-propan-2-ylimidazol-4-yl]methyl]-N-(oxolan-2-ylmethyl)-1,3-benzodioxole-5-carboxamide?
The InChIKey is MUVZOBZGWMWETJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN3O6S/c1-18(2)31-22(13-29-27(31)38(33,34)16-19-5-3-6-21(28)11-19)14-30(15-23-7-4-10-35-23)26(32)20-8-9-24-25(12-20)37-17-36-24/h3,5-6,8-9,11-13,18,23H,4,7,10,14-17H2,1-2H3.
What are the key properties of N-[[2-[(3-chlorophenyl)methylsulfonyl]-3-propan-2-ylimidazol-4-yl]methyl]-N-(oxolan-2-ylmethyl)-1,3-benzodioxole-5-carboxamide?
N-[[2-[(3-chlorophenyl)methylsulfonyl]-3-propan-2-ylimidazol-4-yl]methyl]-N-(oxolan-2-ylmethyl)-1,3-benzodioxole-5-carboxamide has a molecular weight of 560.07 g/mol, XLogP of 4.64, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(3-chlorophenyl)methylsulfonyl]-3-propan-2-ylimidazol-4-yl]methyl]-N-(oxolan-2-ylmethyl)-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 83272982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).