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

C30H25N5O4S — CID 22103491

IUPACN-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-(1,3-oxazol-2-yl)-2-[(3-phenylpyrazol-1-yl)methyl]phenyl]benzenesulfonamide
SMILESCc1noc(NS(=O)(=O)c2ccccc2-c2ccc(-c3ncco3)cc2Cn2ccc(-c3ccccc3)n2)c1C
InChIInChI=1S/C30H25N5O4S/c1-20-21(2)33-39-29(20)34-40(36,37)28-11-7-6-10-26(28)25-13-12-23(30-31-15-17-38-30)18-24(25)19-35-16-14-27(32-35)22-8-4-3-5-9-22/h3-18,34H,19H2,1-2H3
InChIKeyURUIWGSPNGBSOO-UHFFFAOYSA-N
MW551.63 g/mol
LogP6.33
Rot. Bonds8

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

N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-(1,3-oxazol-2-yl)-2-[(3-phenylpyrazol-1-yl)methyl]phenyl]benzenesulfonamide (PubChem CID 22103491) has the molecular formula C30H25N5O4S and a molecular weight of 551.63 g/mol. Its IUPAC name is N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-(1,3-oxazol-2-yl)-2-[(3-phenylpyrazol-1-yl)methyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-(1,3-oxazol-2-yl)-2-[(3-phenylpyrazol-1-yl)methyl]phenyl]benzenesulfonamide
PubChem CID22103491
Molecular FormulaC30H25N5O4S
Molecular Weight551.63 g/mol
Exact Mass551.16
IUPAC NameN-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-(1,3-oxazol-2-yl)-2-[(3-phenylpyrazol-1-yl)methyl]phenyl]benzenesulfonamide
SMILESCc1noc(NS(=O)(=O)c2ccccc2-c2ccc(-c3ncco3)cc2Cn2ccc(-c3ccccc3)n2)c1C
InChIInChI=1S/C30H25N5O4S/c1-20-21(2)33-39-29(20)34-40(36,37)28-11-7-6-10-26(28)25-13-12-23(30-31-15-17-38-30)18-24(25)19-35-16-14-27(32-35)22-8-4-3-5-9-22/h3-18,34H,19H2,1-2H3
InChIKeyURUIWGSPNGBSOO-UHFFFAOYSA-N
XLogP6.33
TPSA116.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.63
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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-[(3-phenylpyrazol-1-yl)methyl]phenyl]benzenesulfonamide?
The IUPAC name of N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-(1,3-oxazol-2-yl)-2-[(3-phenylpyrazol-1-yl)methyl]phenyl]benzenesulfonamide (CID 22103491) is N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-(1,3-oxazol-2-yl)-2-[(3-phenylpyrazol-1-yl)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-[(3-phenylpyrazol-1-yl)methyl]phenyl]benzenesulfonamide?
The canonical SMILES for N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-(1,3-oxazol-2-yl)-2-[(3-phenylpyrazol-1-yl)methyl]phenyl]benzenesulfonamide is Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(-c3ncco3)cc2Cn2ccc(-c3ccccc3)n2)c1C.
What is the InChIKey of N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-(1,3-oxazol-2-yl)-2-[(3-phenylpyrazol-1-yl)methyl]phenyl]benzenesulfonamide?
The InChIKey is URUIWGSPNGBSOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N5O4S/c1-20-21(2)33-39-29(20)34-40(36,37)28-11-7-6-10-26(28)25-13-12-23(30-31-15-17-38-30)18-24(25)19-35-16-14-27(32-35)22-8-4-3-5-9-22/h3-18,34H,19H2,1-2H3.
What are the key properties of N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-(1,3-oxazol-2-yl)-2-[(3-phenylpyrazol-1-yl)methyl]phenyl]benzenesulfonamide?
N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-(1,3-oxazol-2-yl)-2-[(3-phenylpyrazol-1-yl)methyl]phenyl]benzenesulfonamide has a molecular weight of 551.63 g/mol, XLogP of 6.33, 8 rotatable bonds, 1 hydrogen bond donors, and 8 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-[(3-phenylpyrazol-1-yl)methyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 22103491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).