3,5-dimethyl-N-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]-1,2-oxazole-4-sulfonamide

C18H21N3O3S — CID 53000362

IUPAC3,5-dimethyl-N-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]-1,2-oxazole-4-sulfonamide
SMILESCc1ccc(Cn2cccc2CNS(=O)(=O)c2c(C)noc2C)cc1
InChIInChI=1S/C18H21N3O3S/c1-13-6-8-16(9-7-13)12-21-10-4-5-17(21)11-19-25(22,23)18-14(2)20-24-15(18)3/h4-10,19H,11-12H2,1-3H3
InChIKeyQGJYLKQRVKXZTN-UHFFFAOYSA-N
MW359.45 g/mol
LogP2.93
Rot. Bonds6

About 3,5-dimethyl-N-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]-1,2-oxazole-4-sulfonamide

3,5-dimethyl-N-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]-1,2-oxazole-4-sulfonamide (PubChem CID 53000362) has the molecular formula C18H21N3O3S and a molecular weight of 359.45 g/mol. Its IUPAC name is 3,5-dimethyl-N-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]-1,2-oxazole-4-sulfonamide.

Molecular Properties

Compound Name3,5-dimethyl-N-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]-1,2-oxazole-4-sulfonamide
PubChem CID53000362
Molecular FormulaC18H21N3O3S
Molecular Weight359.45 g/mol
Exact Mass359.13
IUPAC Name3,5-dimethyl-N-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]-1,2-oxazole-4-sulfonamide
SMILESCc1ccc(Cn2cccc2CNS(=O)(=O)c2c(C)noc2C)cc1
InChIInChI=1S/C18H21N3O3S/c1-13-6-8-16(9-7-13)12-21-10-4-5-17(21)11-19-25(22,23)18-14(2)20-24-15(18)3/h4-10,19H,11-12H2,1-3H3
InChIKeyQGJYLKQRVKXZTN-UHFFFAOYSA-N
XLogP2.93
TPSA77.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]methanesulfonamide
CID 53000340
4-chloro-N-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]benzenesulfonamide
CID 53000346
3,5-dimethyl-N-[(1-methyl-2-oxo-3-pyridinyl)methyl]-1,2-oxazole-4-sulfonamide
CID 110730460
3,4-dimethoxy-N-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]benzenesulfonamide
CID 53000353
N-[[4-(2-methoxyphenyl)phenyl]methyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 53322135
3,5-dimethyl-N-[2-(2-oxo-1-pyridinyl)ethyl]-1,2-oxazole-4-sulfonamide
CID 75512081
3,5-dimethyl-N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1,2-oxazole-4-sulfonamide
CID 4776140
3,5-dimethyl-N-(1H-pyrazol-4-ylmethyl)-1,2-oxazole-4-sulfonamide
CID 54897462
N-[2-(4-chlorophenyl)ethyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 7436894
3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]propanamide
CID 25404246
N-[(3-methoxyphenyl)methyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 3387315
N-[(2-methoxy-5-methylphenyl)methyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 35606688

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-N-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]-1,2-oxazole-4-sulfonamide?
The IUPAC name of 3,5-dimethyl-N-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]-1,2-oxazole-4-sulfonamide (CID 53000362) is 3,5-dimethyl-N-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]-1,2-oxazole-4-sulfonamide.
What is the SMILES notation for 3,5-dimethyl-N-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]-1,2-oxazole-4-sulfonamide?
The canonical SMILES for 3,5-dimethyl-N-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]-1,2-oxazole-4-sulfonamide is Cc1ccc(Cn2cccc2CNS(=O)(=O)c2c(C)noc2C)cc1.
What is the InChIKey of 3,5-dimethyl-N-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]-1,2-oxazole-4-sulfonamide?
The InChIKey is QGJYLKQRVKXZTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3S/c1-13-6-8-16(9-7-13)12-21-10-4-5-17(21)11-19-25(22,23)18-14(2)20-24-15(18)3/h4-10,19H,11-12H2,1-3H3.
What are the key properties of 3,5-dimethyl-N-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]-1,2-oxazole-4-sulfonamide?
3,5-dimethyl-N-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]-1,2-oxazole-4-sulfonamide has a molecular weight of 359.45 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-N-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]-1,2-oxazole-4-sulfonamide is sourced from PubChem (CID 53000362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).