N-[[2-benzylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]-4-chloro-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide

C25H30ClN3O6S2 — CID 98432304

IUPACN-[[2-benzylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]-4-chloro-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide
SMILESCOCCn1c(CN(C[C@H]2CCCO2)S(=O)(=O)c2ccc(Cl)cc2)cnc1S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C25H30ClN3O6S2/c1-34-15-13-29-22(16-27-25(29)36(30,31)19-20-6-3-2-4-7-20)17-28(18-23-8-5-14-35-23)37(32,33)24-11-9-21(26)10-12-24/h2-4,6-7,9-12,16,23H,5,8,13-15,17-19H2,1H3/t23-/m1/s1
InChIKeyLRUNENMIAZMRMT-HSZRJFAPSA-N
MW568.12 g/mol
LogP3.53
Rot. Bonds12

About N-[[2-benzylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]-4-chloro-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide

N-[[2-benzylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]-4-chloro-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide (PubChem CID 98432304) has the molecular formula C25H30ClN3O6S2 and a molecular weight of 568.12 g/mol. Its IUPAC name is N-[[2-benzylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]-4-chloro-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[[2-benzylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]-4-chloro-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide
PubChem CID98432304
Molecular FormulaC25H30ClN3O6S2
Molecular Weight568.12 g/mol
Exact Mass567.13
IUPAC NameN-[[2-benzylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]-4-chloro-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide
SMILESCOCCn1c(CN(C[C@H]2CCCO2)S(=O)(=O)c2ccc(Cl)cc2)cnc1S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C25H30ClN3O6S2/c1-34-15-13-29-22(16-27-25(29)36(30,31)19-20-6-3-2-4-7-20)17-28(18-23-8-5-14-35-23)37(32,33)24-11-9-21(26)10-12-24/h2-4,6-7,9-12,16,23H,5,8,13-15,17-19H2,1H3/t23-/m1/s1
InChIKeyLRUNENMIAZMRMT-HSZRJFAPSA-N
XLogP3.53
TPSA107.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.12
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

N-[[2-[(2-methylphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide
CID 98290692
4-chloro-N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]-N-prop-2-enylbenzenesulfonamide
CID 42824568
N-[(3-benzyl-2-benzylsulfonylimidazol-4-yl)methyl]-2-fluoro-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 98237808
4-N-[(4-chlorophenyl)methyl]-1-N,1-N-diethyl-4-N-(oxolan-2-ylmethyl)benzene-1,4-disulfonamide
CID 3189851
N-[[2-benzylsulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]-3-chloro-N-ethylbenzamide
CID 83282315
1-[[3-benzyl-2-[(4-fluorophenyl)methylsulfonyl]imidazol-4-yl]methyl]-3-ethyl-1-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 93148248
N-[(2-benzylsulfonyl-3-cyclopropylimidazol-4-yl)methyl]-2,4-dichloro-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 98237783
1-[(3-benzyl-2-benzylsulfonylimidazol-4-yl)methyl]-3-(4-fluorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 98436154
1-[[3-benzyl-2-[(4-fluorophenyl)methylsulfonyl]imidazol-4-yl]methyl]-3-tert-butyl-1-(oxolan-2-ylmethyl)urea
CID 83279471
1-[[2-benzylsulfonyl-3-[[(2R)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-1-cyclopropyl-3-propan-2-ylurea
CID 93147362
1-[(2-benzylsulfonyl-3-prop-2-enylimidazol-4-yl)methyl]-3-(3-chlorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]urea
CID 93147391
3-chloro-N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-[[(2R)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-(2-methoxyethyl)benzamide
CID 98182592

Frequently Asked Questions

What is the IUPAC name of N-[[2-benzylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]-4-chloro-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide?
The IUPAC name of N-[[2-benzylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]-4-chloro-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide (CID 98432304) is N-[[2-benzylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]-4-chloro-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide.
What is the SMILES notation for N-[[2-benzylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]-4-chloro-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide?
The canonical SMILES for N-[[2-benzylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]-4-chloro-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide is COCCn1c(CN(C[C@H]2CCCO2)S(=O)(=O)c2ccc(Cl)cc2)cnc1S(=O)(=O)Cc1ccccc1.
What is the InChIKey of N-[[2-benzylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]-4-chloro-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide?
The InChIKey is LRUNENMIAZMRMT-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H30ClN3O6S2/c1-34-15-13-29-22(16-27-25(29)36(30,31)19-20-6-3-2-4-7-20)17-28(18-23-8-5-14-35-23)37(32,33)24-11-9-21(26)10-12-24/h2-4,6-7,9-12,16,23H,5,8,13-15,17-19H2,1H3/t23-/m1/s1.
What are the key properties of N-[[2-benzylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]-4-chloro-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide?
N-[[2-benzylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]-4-chloro-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide has a molecular weight of 568.12 g/mol, XLogP of 3.53, 12 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]-4-chloro-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 98432304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).