N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-(1,3-oxazol-2-yl)-2-[(2-propan-2-ylcyclopropyl)methyl]phenyl]benzenesulfonamide

C27H29N3O4S — CID 22103494

IUPACN-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-(1,3-oxazol-2-yl)-2-[(2-propan-2-ylcyclopropyl)methyl]phenyl]benzenesulfonamide
SMILESCc1noc(NS(=O)(=O)c2ccccc2-c2ccc(-c3ncco3)cc2CC2CC2C(C)C)c1C
InChIInChI=1S/C27H29N3O4S/c1-16(2)24-15-21(24)14-20-13-19(27-28-11-12-33-27)9-10-22(20)23-7-5-6-8-25(23)35(31,32)30-26-17(3)18(4)29-34-26/h5-13,16,21,24,30H,14-15H2,1-4H3
InChIKeyJJEZFDSLYAIVIQ-UHFFFAOYSA-N
MW491.61 g/mol
LogP6.25
Rot. Bonds8

About N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-(1,3-oxazol-2-yl)-2-[(2-propan-2-ylcyclopropyl)methyl]phenyl]benzenesulfonamide

N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-(1,3-oxazol-2-yl)-2-[(2-propan-2-ylcyclopropyl)methyl]phenyl]benzenesulfonamide (PubChem CID 22103494) has the molecular formula C27H29N3O4S and a molecular weight of 491.61 g/mol. Its IUPAC name is N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-(1,3-oxazol-2-yl)-2-[(2-propan-2-ylcyclopropyl)methyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-(1,3-oxazol-2-yl)-2-[(2-propan-2-ylcyclopropyl)methyl]phenyl]benzenesulfonamide
PubChem CID22103494
Molecular FormulaC27H29N3O4S
Molecular Weight491.61 g/mol
Exact Mass491.19
IUPAC NameN-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-(1,3-oxazol-2-yl)-2-[(2-propan-2-ylcyclopropyl)methyl]phenyl]benzenesulfonamide
SMILESCc1noc(NS(=O)(=O)c2ccccc2-c2ccc(-c3ncco3)cc2CC2CC2C(C)C)c1C
InChIInChI=1S/C27H29N3O4S/c1-16(2)24-15-21(24)14-20-13-19(27-28-11-12-33-27)9-10-22(20)23-7-5-6-8-25(23)35(31,32)30-26-17(3)18(4)29-34-26/h5-13,16,21,24,30H,14-15H2,1-4H3
InChIKeyJJEZFDSLYAIVIQ-UHFFFAOYSA-N
XLogP6.25
TPSA98.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.61
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-(1,3-oxazol-2-yl)-2-[(2-propan-2-ylcyclopropyl)methyl]phenyl]benzenesulfonamide?
The IUPAC name of N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-(1,3-oxazol-2-yl)-2-[(2-propan-2-ylcyclopropyl)methyl]phenyl]benzenesulfonamide (CID 22103494) is N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-(1,3-oxazol-2-yl)-2-[(2-propan-2-ylcyclopropyl)methyl]phenyl]benzenesulfonamide.
What is the SMILES notation for N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-(1,3-oxazol-2-yl)-2-[(2-propan-2-ylcyclopropyl)methyl]phenyl]benzenesulfonamide?
The canonical SMILES for N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-(1,3-oxazol-2-yl)-2-[(2-propan-2-ylcyclopropyl)methyl]phenyl]benzenesulfonamide is Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(-c3ncco3)cc2CC2CC2C(C)C)c1C.
What is the InChIKey of N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-(1,3-oxazol-2-yl)-2-[(2-propan-2-ylcyclopropyl)methyl]phenyl]benzenesulfonamide?
The InChIKey is JJEZFDSLYAIVIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O4S/c1-16(2)24-15-21(24)14-20-13-19(27-28-11-12-33-27)9-10-22(20)23-7-5-6-8-25(23)35(31,32)30-26-17(3)18(4)29-34-26/h5-13,16,21,24,30H,14-15H2,1-4H3.
What are the key properties of N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-(1,3-oxazol-2-yl)-2-[(2-propan-2-ylcyclopropyl)methyl]phenyl]benzenesulfonamide?
N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-(1,3-oxazol-2-yl)-2-[(2-propan-2-ylcyclopropyl)methyl]phenyl]benzenesulfonamide has a molecular weight of 491.61 g/mol, XLogP of 6.25, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-(1,3-oxazol-2-yl)-2-[(2-propan-2-ylcyclopropyl)methyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 22103494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).