4-tert-butyl-2,6-dimethyl-N-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]benzenesulfonamide

C23H29N3O2S — CID 27690542

IUPAC4-tert-butyl-2,6-dimethyl-N-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]benzenesulfonamide
SMILESCc1cc(C(C)(C)C)cc(C)c1S(=O)(=O)N[C@@H](c1ccccc1)c1nccn1C
InChIInChI=1S/C23H29N3O2S/c1-16-14-19(23(3,4)5)15-17(2)21(16)29(27,28)25-20(18-10-8-7-9-11-18)22-24-12-13-26(22)6/h7-15,20,25H,1-6H3/t20-/m0/s1
InChIKeyJFUAEZFKHDYUAT-FQEVSTJZSA-N
MW411.57 g/mol
LogP4.40
Rot. Bonds5

About 4-tert-butyl-2,6-dimethyl-N-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]benzenesulfonamide

4-tert-butyl-2,6-dimethyl-N-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]benzenesulfonamide (PubChem CID 27690542) has the molecular formula C23H29N3O2S and a molecular weight of 411.57 g/mol. Its IUPAC name is 4-tert-butyl-2,6-dimethyl-N-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-2,6-dimethyl-N-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]benzenesulfonamide
PubChem CID27690542
Molecular FormulaC23H29N3O2S
Molecular Weight411.57 g/mol
Exact Mass411.20
IUPAC Name4-tert-butyl-2,6-dimethyl-N-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]benzenesulfonamide
SMILESCc1cc(C(C)(C)C)cc(C)c1S(=O)(=O)N[C@@H](c1ccccc1)c1nccn1C
InChIInChI=1S/C23H29N3O2S/c1-16-14-19(23(3,4)5)15-17(2)21(16)29(27,28)25-20(18-10-8-7-9-11-18)22-24-12-13-26(22)6/h7-15,20,25H,1-6H3/t20-/m0/s1
InChIKeyJFUAEZFKHDYUAT-FQEVSTJZSA-N
XLogP4.40
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.57
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3,4-dimethyl-N-[(1-methylimidazol-2-yl)-phenylmethyl]benzenesulfonamide
CID 17397983
8-methyl-N-[(1-methylimidazol-2-yl)-phenylmethyl]quinoline-5-sulfonamide
CID 55545410
2-[(dimethylsulfamoylamino)-phenylmethyl]-1-methylimidazole
CID 47164910
4-methoxy-N-[(1-methylimidazol-2-yl)-phenylmethyl]benzenesulfonamide
CID 46653959
2,6-dichloro-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]benzenesulfonamide
CID 24541169
2-[(R)-(diethylsulfamoylamino)-phenylmethyl]-1-methylimidazole
CID 31080245
2,6-dichloro-N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]benzenesulfonamide
CID 24541241
N-[(S)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3,4-dimethylbenzenesulfonamide
CID 40797862
2-bromo-N-[(R)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]benzenesulfonamide
CID 25345807
4-methoxy-N-[(1-methylimidazol-2-yl)-phenylmethyl]-3-nitrobenzenesulfonamide
CID 55456691
4-fluoro-N-[(S)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]benzenesulfonamide
CID 25350052
2-chloro-4-fluoro-N-[(R)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]benzenesulfonamide
CID 93233572

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2,6-dimethyl-N-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]benzenesulfonamide?
The IUPAC name of 4-tert-butyl-2,6-dimethyl-N-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]benzenesulfonamide (CID 27690542) is 4-tert-butyl-2,6-dimethyl-N-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-2,6-dimethyl-N-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-2,6-dimethyl-N-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]benzenesulfonamide is Cc1cc(C(C)(C)C)cc(C)c1S(=O)(=O)N[C@@H](c1ccccc1)c1nccn1C.
What is the InChIKey of 4-tert-butyl-2,6-dimethyl-N-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]benzenesulfonamide?
The InChIKey is JFUAEZFKHDYUAT-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H29N3O2S/c1-16-14-19(23(3,4)5)15-17(2)21(16)29(27,28)25-20(18-10-8-7-9-11-18)22-24-12-13-26(22)6/h7-15,20,25H,1-6H3/t20-/m0/s1.
What are the key properties of 4-tert-butyl-2,6-dimethyl-N-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]benzenesulfonamide?
4-tert-butyl-2,6-dimethyl-N-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]benzenesulfonamide has a molecular weight of 411.57 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2,6-dimethyl-N-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]benzenesulfonamide is sourced from PubChem (CID 27690542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).