2-[2-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl]sulfanyl-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide

C22H27N3O5S2 — CID 40860397

IUPAC2-[2-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl]sulfanyl-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide
SMILESCc1cc(C(=O)CSc2nc3cc(S(=O)(=O)N(C)C)ccc3o2)c(C)n1C[C@@H]1CCCO1
InChIInChI=1S/C22H27N3O5S2/c1-14-10-18(15(2)25(14)12-16-6-5-9-29-16)20(26)13-31-22-23-19-11-17(7-8-21(19)30-22)32(27,28)24(3)4/h7-8,10-11,16H,5-6,9,12-13H2,1-4H3/t16-/m0/s1
InChIKeyBPUPVHPBNRQJBW-INIZCTEOSA-N
MW477.61 g/mol
LogP3.65
Rot. Bonds8

About 2-[2-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl]sulfanyl-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide

2-[2-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl]sulfanyl-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide (PubChem CID 40860397) has the molecular formula C22H27N3O5S2 and a molecular weight of 477.61 g/mol. Its IUPAC name is 2-[2-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl]sulfanyl-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide.

Molecular Properties

Compound Name2-[2-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl]sulfanyl-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide
PubChem CID40860397
Molecular FormulaC22H27N3O5S2
Molecular Weight477.61 g/mol
Exact Mass477.14
IUPAC Name2-[2-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl]sulfanyl-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide
SMILESCc1cc(C(=O)CSc2nc3cc(S(=O)(=O)N(C)C)ccc3o2)c(C)n1C[C@@H]1CCCO1
InChIInChI=1S/C22H27N3O5S2/c1-14-10-18(15(2)25(14)12-16-6-5-9-29-16)20(26)13-31-22-23-19-11-17(7-8-21(19)30-22)32(27,28)24(3)4/h7-8,10-11,16H,5-6,9,12-13H2,1-4H3/t16-/m0/s1
InChIKeyBPUPVHPBNRQJBW-INIZCTEOSA-N
XLogP3.65
TPSA94.64 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.61
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]sulfanyl-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide
CID 8953954
1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]ethanone
CID 9267725
1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
CID 4812107
2-[2-(3-fluorophenyl)-2-oxoethyl]sulfanyl-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide
CID 8676455
1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 43029359
1-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-[(5-morpholin-4-ylsulfonyl-2-pyridinyl)sulfanyl]ethanone
CID 41118075
1-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]ethanone
CID 2082264
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]ethanone
CID 5224792
2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]ethanone
CID 8723164
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]ethanone
CID 2653821
1-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]ethanone
CID 41242962
1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 4880915

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl]sulfanyl-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide?
The IUPAC name of 2-[2-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl]sulfanyl-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide (CID 40860397) is 2-[2-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl]sulfanyl-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide.
What is the SMILES notation for 2-[2-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl]sulfanyl-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide?
The canonical SMILES for 2-[2-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl]sulfanyl-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide is Cc1cc(C(=O)CSc2nc3cc(S(=O)(=O)N(C)C)ccc3o2)c(C)n1C[C@@H]1CCCO1.
What is the InChIKey of 2-[2-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl]sulfanyl-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide?
The InChIKey is BPUPVHPBNRQJBW-INIZCTEOSA-N. The full InChI is InChI=1S/C22H27N3O5S2/c1-14-10-18(15(2)25(14)12-16-6-5-9-29-16)20(26)13-31-22-23-19-11-17(7-8-21(19)30-22)32(27,28)24(3)4/h7-8,10-11,16H,5-6,9,12-13H2,1-4H3/t16-/m0/s1.
What are the key properties of 2-[2-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl]sulfanyl-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide?
2-[2-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl]sulfanyl-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide has a molecular weight of 477.61 g/mol, XLogP of 3.65, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl]sulfanyl-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide is sourced from PubChem (CID 40860397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).