N-[4-(4-bromophenyl)sulfinylphenyl]-3-tert-butyl-5-cyano-2-hydroxy-6-methylbenzamide

C25H23BrN2O3S — CID 21434123

IUPACN-[4-(4-bromophenyl)sulfinylphenyl]-3-tert-butyl-5-cyano-2-hydroxy-6-methylbenzamide
SMILESCc1c(C#N)cc(C(C)(C)C)c(O)c1C(=O)Nc1ccc(S(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C25H23BrN2O3S/c1-15-16(14-27)13-21(25(2,3)4)23(29)22(15)24(30)28-18-7-11-20(12-8-18)32(31)19-9-5-17(26)6-10-19/h5-13,29H,1-4H3,(H,28,30)
InChIKeyFPJIOZSXDIVRKS-UHFFFAOYSA-N
MW511.44 g/mol
LogP6.05
Rot. Bonds4

About N-[4-(4-bromophenyl)sulfinylphenyl]-3-tert-butyl-5-cyano-2-hydroxy-6-methylbenzamide

N-[4-(4-bromophenyl)sulfinylphenyl]-3-tert-butyl-5-cyano-2-hydroxy-6-methylbenzamide (PubChem CID 21434123) has the molecular formula C25H23BrN2O3S and a molecular weight of 511.44 g/mol. Its IUPAC name is N-[4-(4-bromophenyl)sulfinylphenyl]-3-tert-butyl-5-cyano-2-hydroxy-6-methylbenzamide.

Molecular Properties

Compound NameN-[4-(4-bromophenyl)sulfinylphenyl]-3-tert-butyl-5-cyano-2-hydroxy-6-methylbenzamide
PubChem CID21434123
Molecular FormulaC25H23BrN2O3S
Molecular Weight511.44 g/mol
Exact Mass510.06
IUPAC NameN-[4-(4-bromophenyl)sulfinylphenyl]-3-tert-butyl-5-cyano-2-hydroxy-6-methylbenzamide
SMILESCc1c(C#N)cc(C(C)(C)C)c(O)c1C(=O)Nc1ccc(S(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C25H23BrN2O3S/c1-15-16(14-27)13-21(25(2,3)4)23(29)22(15)24(30)28-18-7-11-20(12-8-18)32(31)19-9-5-17(26)6-10-19/h5-13,29H,1-4H3,(H,28,30)
InChIKeyFPJIOZSXDIVRKS-UHFFFAOYSA-N
XLogP6.05
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.44
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-bromophenyl)sulfinylphenyl]-3-tert-butyl-5-cyano-2-hydroxy-6-methylbenzamide?
The IUPAC name of N-[4-(4-bromophenyl)sulfinylphenyl]-3-tert-butyl-5-cyano-2-hydroxy-6-methylbenzamide (CID 21434123) is N-[4-(4-bromophenyl)sulfinylphenyl]-3-tert-butyl-5-cyano-2-hydroxy-6-methylbenzamide.
What is the SMILES notation for N-[4-(4-bromophenyl)sulfinylphenyl]-3-tert-butyl-5-cyano-2-hydroxy-6-methylbenzamide?
The canonical SMILES for N-[4-(4-bromophenyl)sulfinylphenyl]-3-tert-butyl-5-cyano-2-hydroxy-6-methylbenzamide is Cc1c(C#N)cc(C(C)(C)C)c(O)c1C(=O)Nc1ccc(S(=O)c2ccc(Br)cc2)cc1.
What is the InChIKey of N-[4-(4-bromophenyl)sulfinylphenyl]-3-tert-butyl-5-cyano-2-hydroxy-6-methylbenzamide?
The InChIKey is FPJIOZSXDIVRKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23BrN2O3S/c1-15-16(14-27)13-21(25(2,3)4)23(29)22(15)24(30)28-18-7-11-20(12-8-18)32(31)19-9-5-17(26)6-10-19/h5-13,29H,1-4H3,(H,28,30).
What are the key properties of N-[4-(4-bromophenyl)sulfinylphenyl]-3-tert-butyl-5-cyano-2-hydroxy-6-methylbenzamide?
N-[4-(4-bromophenyl)sulfinylphenyl]-3-tert-butyl-5-cyano-2-hydroxy-6-methylbenzamide has a molecular weight of 511.44 g/mol, XLogP of 6.05, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-bromophenyl)sulfinylphenyl]-3-tert-butyl-5-cyano-2-hydroxy-6-methylbenzamide is sourced from PubChem (CID 21434123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).