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

C28H26N4O4S — CID 10918301

IUPACN-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-[(N-methylanilino)methyl]-4-(1,3-oxazol-2-yl)phenyl]benzenesulfonamide
SMILESCc1noc(NS(=O)(=O)c2ccccc2-c2ccc(-c3ncco3)cc2CN(C)c2ccccc2)c1C
InChIInChI=1S/C28H26N4O4S/c1-19-20(2)30-36-27(19)31-37(33,34)26-12-8-7-11-25(26)24-14-13-21(28-29-15-16-35-28)17-22(24)18-32(3)23-9-5-4-6-10-23/h4-17,31H,18H2,1-3H3
InChIKeyHKMVKDPUVNFFAO-UHFFFAOYSA-N
MW514.61 g/mol
LogP6.05
Rot. Bonds8

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

N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-[(N-methylanilino)methyl]-4-(1,3-oxazol-2-yl)phenyl]benzenesulfonamide (PubChem CID 10918301) has the molecular formula C28H26N4O4S and a molecular weight of 514.61 g/mol. Its IUPAC name is N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-[(N-methylanilino)methyl]-4-(1,3-oxazol-2-yl)phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-[(N-methylanilino)methyl]-4-(1,3-oxazol-2-yl)phenyl]benzenesulfonamide
PubChem CID10918301
Molecular FormulaC28H26N4O4S
Molecular Weight514.61 g/mol
Exact Mass514.17
IUPAC NameN-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-[(N-methylanilino)methyl]-4-(1,3-oxazol-2-yl)phenyl]benzenesulfonamide
SMILESCc1noc(NS(=O)(=O)c2ccccc2-c2ccc(-c3ncco3)cc2CN(C)c2ccccc2)c1C
InChIInChI=1S/C28H26N4O4S/c1-19-20(2)30-36-27(19)31-37(33,34)26-12-8-7-11-25(26)24-14-13-21(28-29-15-16-35-28)17-22(24)18-32(3)23-9-5-4-6-10-23/h4-17,31H,18H2,1-3H3
InChIKeyHKMVKDPUVNFFAO-UHFFFAOYSA-N
XLogP6.05
TPSA101.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.61
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-[(N-methylanilino)methyl]-4-(1,3-oxazol-2-yl)phenyl]benzenesulfonamide?
The IUPAC name of N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-[(N-methylanilino)methyl]-4-(1,3-oxazol-2-yl)phenyl]benzenesulfonamide (CID 10918301) is N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-[(N-methylanilino)methyl]-4-(1,3-oxazol-2-yl)phenyl]benzenesulfonamide.
What is the SMILES notation for N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-[(N-methylanilino)methyl]-4-(1,3-oxazol-2-yl)phenyl]benzenesulfonamide?
The canonical SMILES for N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-[(N-methylanilino)methyl]-4-(1,3-oxazol-2-yl)phenyl]benzenesulfonamide is Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(-c3ncco3)cc2CN(C)c2ccccc2)c1C.
What is the InChIKey of N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-[(N-methylanilino)methyl]-4-(1,3-oxazol-2-yl)phenyl]benzenesulfonamide?
The InChIKey is HKMVKDPUVNFFAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O4S/c1-19-20(2)30-36-27(19)31-37(33,34)26-12-8-7-11-25(26)24-14-13-21(28-29-15-16-35-28)17-22(24)18-32(3)23-9-5-4-6-10-23/h4-17,31H,18H2,1-3H3.
What are the key properties of N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-[(N-methylanilino)methyl]-4-(1,3-oxazol-2-yl)phenyl]benzenesulfonamide?
N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-[(N-methylanilino)methyl]-4-(1,3-oxazol-2-yl)phenyl]benzenesulfonamide has a molecular weight of 514.61 g/mol, XLogP of 6.05, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-[(N-methylanilino)methyl]-4-(1,3-oxazol-2-yl)phenyl]benzenesulfonamide is sourced from PubChem (CID 10918301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).