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

C23H21N7O4S — CID 22103546

IUPACN-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-[(5-methyltetrazol-1-yl)methyl]-4-(1,3-oxazol-2-yl)phenyl]benzenesulfonamide
SMILESCc1noc(NS(=O)(=O)c2ccccc2-c2ccc(-c3ncco3)cc2Cn2nnnc2C)c1C
InChIInChI=1S/C23H21N7O4S/c1-14-15(2)26-34-22(14)27-35(31,32)21-7-5-4-6-20(21)19-9-8-17(23-24-10-11-33-23)12-18(19)13-30-16(3)25-28-29-30/h4-12,27H,13H2,1-3H3
InChIKeyAQSULWAQSVKHCF-UHFFFAOYSA-N
MW491.53 g/mol
LogP3.76
Rot. Bonds7

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

N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-[(5-methyltetrazol-1-yl)methyl]-4-(1,3-oxazol-2-yl)phenyl]benzenesulfonamide (PubChem CID 22103546) has the molecular formula C23H21N7O4S and a molecular weight of 491.53 g/mol. Its IUPAC name is N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-[(5-methyltetrazol-1-yl)methyl]-4-(1,3-oxazol-2-yl)phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-[(5-methyltetrazol-1-yl)methyl]-4-(1,3-oxazol-2-yl)phenyl]benzenesulfonamide
PubChem CID22103546
Molecular FormulaC23H21N7O4S
Molecular Weight491.53 g/mol
Exact Mass491.14
IUPAC NameN-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-[(5-methyltetrazol-1-yl)methyl]-4-(1,3-oxazol-2-yl)phenyl]benzenesulfonamide
SMILESCc1noc(NS(=O)(=O)c2ccccc2-c2ccc(-c3ncco3)cc2Cn2nnnc2C)c1C
InChIInChI=1S/C23H21N7O4S/c1-14-15(2)26-34-22(14)27-35(31,32)21-7-5-4-6-20(21)19-9-8-17(23-24-10-11-33-23)12-18(19)13-30-16(3)25-28-29-30/h4-12,27H,13H2,1-3H3
InChIKeyAQSULWAQSVKHCF-UHFFFAOYSA-N
XLogP3.76
TPSA141.83 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.53
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-[(5-methyltetrazol-1-yl)methyl]-4-(1,3-oxazol-2-yl)phenyl]benzenesulfonamide?
The IUPAC name of N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-[(5-methyltetrazol-1-yl)methyl]-4-(1,3-oxazol-2-yl)phenyl]benzenesulfonamide (CID 22103546) is N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-[(5-methyltetrazol-1-yl)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-[(5-methyltetrazol-1-yl)methyl]-4-(1,3-oxazol-2-yl)phenyl]benzenesulfonamide?
The canonical SMILES for N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-[(5-methyltetrazol-1-yl)methyl]-4-(1,3-oxazol-2-yl)phenyl]benzenesulfonamide is Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(-c3ncco3)cc2Cn2nnnc2C)c1C.
What is the InChIKey of N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-[(5-methyltetrazol-1-yl)methyl]-4-(1,3-oxazol-2-yl)phenyl]benzenesulfonamide?
The InChIKey is AQSULWAQSVKHCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N7O4S/c1-14-15(2)26-34-22(14)27-35(31,32)21-7-5-4-6-20(21)19-9-8-17(23-24-10-11-33-23)12-18(19)13-30-16(3)25-28-29-30/h4-12,27H,13H2,1-3H3.
What are the key properties of N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-[(5-methyltetrazol-1-yl)methyl]-4-(1,3-oxazol-2-yl)phenyl]benzenesulfonamide?
N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-[(5-methyltetrazol-1-yl)methyl]-4-(1,3-oxazol-2-yl)phenyl]benzenesulfonamide has a molecular weight of 491.53 g/mol, XLogP of 3.76, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-[(5-methyltetrazol-1-yl)methyl]-4-(1,3-oxazol-2-yl)phenyl]benzenesulfonamide is sourced from PubChem (CID 22103546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).