N-[[2-benzylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]-N-propan-2-yl-1,3-benzodioxole-5-carboxamide

C25H29N3O6S — CID 42824361

IUPACN-[[2-benzylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]-N-propan-2-yl-1,3-benzodioxole-5-carboxamide
SMILESCOCCn1c(CN(C(=O)c2ccc3c(c2)OCO3)C(C)C)cnc1S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C25H29N3O6S/c1-18(2)28(24(29)20-9-10-22-23(13-20)34-17-33-22)15-21-14-26-25(27(21)11-12-32-3)35(30,31)16-19-7-5-4-6-8-19/h4-10,13-14,18H,11-12,15-17H2,1-3H3
InChIKeyDZSMNWOXYBMSNW-UHFFFAOYSA-N
MW499.59 g/mol
LogP3.28
Rot. Bonds10

About N-[[2-benzylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]-N-propan-2-yl-1,3-benzodioxole-5-carboxamide

N-[[2-benzylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]-N-propan-2-yl-1,3-benzodioxole-5-carboxamide (PubChem CID 42824361) has the molecular formula C25H29N3O6S and a molecular weight of 499.59 g/mol. Its IUPAC name is N-[[2-benzylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]-N-propan-2-yl-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[[2-benzylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]-N-propan-2-yl-1,3-benzodioxole-5-carboxamide
PubChem CID42824361
Molecular FormulaC25H29N3O6S
Molecular Weight499.59 g/mol
Exact Mass499.18
IUPAC NameN-[[2-benzylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]-N-propan-2-yl-1,3-benzodioxole-5-carboxamide
SMILESCOCCn1c(CN(C(=O)c2ccc3c(c2)OCO3)C(C)C)cnc1S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C25H29N3O6S/c1-18(2)28(24(29)20-9-10-22-23(13-20)34-17-33-22)15-21-14-26-25(27(21)11-12-32-3)35(30,31)16-19-7-5-4-6-8-19/h4-10,13-14,18H,11-12,15-17H2,1-3H3
InChIKeyDZSMNWOXYBMSNW-UHFFFAOYSA-N
XLogP3.28
TPSA99.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.59
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

N-benzyl-N-propan-2-yl-1,3-benzodioxole-5-carboxamide
CID 2813483
N-[(2-benzylsulfonyl-3-prop-2-enylimidazol-4-yl)methyl]-N-(2-morpholin-4-ylethyl)-1,3-benzodioxole-5-carboxamide
CID 42824494
1-[[2-benzylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]-3-propan-2-yl-1-prop-2-enylurea
CID 42824514
3-chloro-N-[[2-[(3-methoxyphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-propan-2-ylbenzamide
CID 42824337
N-[[2-[(3-chlorophenyl)methylsulfonyl]-3-propan-2-ylimidazol-4-yl]methyl]-N-(oxolan-2-ylmethyl)-1,3-benzodioxole-5-carboxamide
CID 83272982
N-[[2-benzylsulfonyl-3-[[(2R)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-3-methyl-N-propan-2-ylbutanamide
CID 93146950
N-(2-methoxyethyl)-N-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]propyl]-1,3-benzodioxole-5-carboxamide
CID 42713661
1-(1,3-benzodioxol-5-yl)-2-[[5-benzyl-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 7815537
N-[(1-methylindol-2-yl)methyl]-N-propan-2-yl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 42796302
N-benzyl-N-(2-methoxyethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 134028376
N-(1-phenylethyl)-N-[(4-phenylmethoxyphenyl)methyl]-1,3-benzodioxole-5-carboxamide
CID 42657111
N-benzhydryl-N-[(4-methoxyphenyl)methyl]-1,3-benzodioxole-5-carboxamide
CID 42709511

Frequently Asked Questions

What is the IUPAC name of N-[[2-benzylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]-N-propan-2-yl-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[[2-benzylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]-N-propan-2-yl-1,3-benzodioxole-5-carboxamide (CID 42824361) is N-[[2-benzylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]-N-propan-2-yl-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[[2-benzylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]-N-propan-2-yl-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[[2-benzylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]-N-propan-2-yl-1,3-benzodioxole-5-carboxamide is COCCn1c(CN(C(=O)c2ccc3c(c2)OCO3)C(C)C)cnc1S(=O)(=O)Cc1ccccc1.
What is the InChIKey of N-[[2-benzylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]-N-propan-2-yl-1,3-benzodioxole-5-carboxamide?
The InChIKey is DZSMNWOXYBMSNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O6S/c1-18(2)28(24(29)20-9-10-22-23(13-20)34-17-33-22)15-21-14-26-25(27(21)11-12-32-3)35(30,31)16-19-7-5-4-6-8-19/h4-10,13-14,18H,11-12,15-17H2,1-3H3.
What are the key properties of N-[[2-benzylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]-N-propan-2-yl-1,3-benzodioxole-5-carboxamide?
N-[[2-benzylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]-N-propan-2-yl-1,3-benzodioxole-5-carboxamide has a molecular weight of 499.59 g/mol, XLogP of 3.28, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-benzylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]-N-propan-2-yl-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 42824361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).