1-[[2-benzylsulfonyl-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-3-tert-butyl-1-propan-2-ylurea

C24H36N4O4S — CID 93147343

IUPAC1-[[2-benzylsulfonyl-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-3-tert-butyl-1-propan-2-ylurea
SMILESCC(C)N(Cc1cnc(S(=O)(=O)Cc2ccccc2)n1C[C@@H]1CCCO1)C(=O)NC(C)(C)C
InChIInChI=1S/C24H36N4O4S/c1-18(2)27(22(29)26-24(3,4)5)15-20-14-25-23(28(20)16-21-12-9-13-32-21)33(30,31)17-19-10-7-6-8-11-19/h6-8,10-11,14,18,21H,9,12-13,15-17H2,1-5H3,(H,26,29)/t21-/m0/s1
InChIKeyMCUMUMRFIGCRAI-NRFANRHFSA-N
MW476.64 g/mol
LogP3.75
Rot. Bonds8

About 1-[[2-benzylsulfonyl-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-3-tert-butyl-1-propan-2-ylurea

1-[[2-benzylsulfonyl-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-3-tert-butyl-1-propan-2-ylurea (PubChem CID 93147343) has the molecular formula C24H36N4O4S and a molecular weight of 476.64 g/mol. Its IUPAC name is 1-[[2-benzylsulfonyl-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-3-tert-butyl-1-propan-2-ylurea.

Molecular Properties

Compound Name1-[[2-benzylsulfonyl-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-3-tert-butyl-1-propan-2-ylurea
PubChem CID93147343
Molecular FormulaC24H36N4O4S
Molecular Weight476.64 g/mol
Exact Mass476.25
IUPAC Name1-[[2-benzylsulfonyl-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-3-tert-butyl-1-propan-2-ylurea
SMILESCC(C)N(Cc1cnc(S(=O)(=O)Cc2ccccc2)n1C[C@@H]1CCCO1)C(=O)NC(C)(C)C
InChIInChI=1S/C24H36N4O4S/c1-18(2)27(22(29)26-24(3,4)5)15-20-14-25-23(28(20)16-21-12-9-13-32-21)33(30,31)17-19-10-7-6-8-11-19/h6-8,10-11,14,18,21H,9,12-13,15-17H2,1-5H3,(H,26,29)/t21-/m0/s1
InChIKeyMCUMUMRFIGCRAI-NRFANRHFSA-N
XLogP3.75
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.64
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[2-benzylsulfonyl-3-[[(2R)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-3-methyl-N-propan-2-ylbutanamide
CID 93146950
1-[[2-benzylsulfonyl-3-[[(2R)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-1-cyclopropyl-3-propan-2-ylurea
CID 93147362
1-[[3-benzyl-2-[(4-fluorophenyl)methylsulfonyl]imidazol-4-yl]methyl]-3-tert-butyl-1-(oxolan-2-ylmethyl)urea
CID 83279471
N-[[2-benzylsulfonyl-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-ethyl-2-methylbenzamide
CID 93146989
N-[[2-benzylsulfonyl-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-(furan-2-ylmethyl)-3-methylbutanamide
CID 93146924
N-[[2-benzylsulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]-3-chloro-N-ethylbenzamide
CID 83282315
N-[[2-[(4-fluorophenyl)methylsulfonyl]-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 42824484
N-[[2-(cyclopropylmethylsulfonyl)-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-methyl-1-phenylmethanamine
CID 42591991
N-[[2-[(4-fluorophenyl)methylsulfonyl]-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-prop-2-enylbenzamide
CID 93146906
N-ethyl-N-[[2-[(4-fluorophenyl)methylsulfonyl]-3-[[(2R)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-2-methylbenzamide
CID 93146857
N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-[[(2R)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]-2-phenylacetamide
CID 98182660
N-benzyl-N-[[2-(cyclopropylmethylsulfonyl)-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]ethanamine
CID 42097521

Frequently Asked Questions

What is the IUPAC name of 1-[[2-benzylsulfonyl-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-3-tert-butyl-1-propan-2-ylurea?
The IUPAC name of 1-[[2-benzylsulfonyl-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-3-tert-butyl-1-propan-2-ylurea (CID 93147343) is 1-[[2-benzylsulfonyl-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-3-tert-butyl-1-propan-2-ylurea.
What is the SMILES notation for 1-[[2-benzylsulfonyl-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-3-tert-butyl-1-propan-2-ylurea?
The canonical SMILES for 1-[[2-benzylsulfonyl-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-3-tert-butyl-1-propan-2-ylurea is CC(C)N(Cc1cnc(S(=O)(=O)Cc2ccccc2)n1C[C@@H]1CCCO1)C(=O)NC(C)(C)C.
What is the InChIKey of 1-[[2-benzylsulfonyl-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-3-tert-butyl-1-propan-2-ylurea?
The InChIKey is MCUMUMRFIGCRAI-NRFANRHFSA-N. The full InChI is InChI=1S/C24H36N4O4S/c1-18(2)27(22(29)26-24(3,4)5)15-20-14-25-23(28(20)16-21-12-9-13-32-21)33(30,31)17-19-10-7-6-8-11-19/h6-8,10-11,14,18,21H,9,12-13,15-17H2,1-5H3,(H,26,29)/t21-/m0/s1.
What are the key properties of 1-[[2-benzylsulfonyl-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-3-tert-butyl-1-propan-2-ylurea?
1-[[2-benzylsulfonyl-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-3-tert-butyl-1-propan-2-ylurea has a molecular weight of 476.64 g/mol, XLogP of 3.75, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-benzylsulfonyl-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-3-tert-butyl-1-propan-2-ylurea is sourced from PubChem (CID 93147343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).