N-[4-[methyl(methylsulfonyl)amino]-3-[(4-propan-2-ylphenyl)methoxy]phenyl]benzamide

C25H28N2O4S — CID 45483441

IUPACN-[4-[methyl(methylsulfonyl)amino]-3-[(4-propan-2-ylphenyl)methoxy]phenyl]benzamide
SMILESCC(C)c1ccc(COc2cc(NC(=O)c3ccccc3)ccc2N(C)S(C)(=O)=O)cc1
InChIInChI=1S/C25H28N2O4S/c1-18(2)20-12-10-19(11-13-20)17-31-24-16-22(14-15-23(24)27(3)32(4,29)30)26-25(28)21-8-6-5-7-9-21/h5-16,18H,17H2,1-4H3,(H,26,28)
InChIKeyRPVBPCJPAVOUQP-UHFFFAOYSA-N
MW452.58 g/mol
LogP5.04
Rot. Bonds8

About N-[4-[methyl(methylsulfonyl)amino]-3-[(4-propan-2-ylphenyl)methoxy]phenyl]benzamide

N-[4-[methyl(methylsulfonyl)amino]-3-[(4-propan-2-ylphenyl)methoxy]phenyl]benzamide (PubChem CID 45483441) has the molecular formula C25H28N2O4S and a molecular weight of 452.58 g/mol. Its IUPAC name is N-[4-[methyl(methylsulfonyl)amino]-3-[(4-propan-2-ylphenyl)methoxy]phenyl]benzamide.

Molecular Properties

Compound NameN-[4-[methyl(methylsulfonyl)amino]-3-[(4-propan-2-ylphenyl)methoxy]phenyl]benzamide
PubChem CID45483441
Molecular FormulaC25H28N2O4S
Molecular Weight452.58 g/mol
Exact Mass452.18
IUPAC NameN-[4-[methyl(methylsulfonyl)amino]-3-[(4-propan-2-ylphenyl)methoxy]phenyl]benzamide
SMILESCC(C)c1ccc(COc2cc(NC(=O)c3ccccc3)ccc2N(C)S(C)(=O)=O)cc1
InChIInChI=1S/C25H28N2O4S/c1-18(2)20-12-10-19(11-13-20)17-31-24-16-22(14-15-23(24)27(3)32(4,29)30)26-25(28)21-8-6-5-7-9-21/h5-16,18H,17H2,1-4H3,(H,26,28)
InChIKeyRPVBPCJPAVOUQP-UHFFFAOYSA-N
XLogP5.04
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.58
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-[methyl(methylsulfonyl)amino]-3-[(4-propan-2-ylphenyl)methoxy]phenyl]benzamide?
The IUPAC name of N-[4-[methyl(methylsulfonyl)amino]-3-[(4-propan-2-ylphenyl)methoxy]phenyl]benzamide (CID 45483441) is N-[4-[methyl(methylsulfonyl)amino]-3-[(4-propan-2-ylphenyl)methoxy]phenyl]benzamide.
What is the SMILES notation for N-[4-[methyl(methylsulfonyl)amino]-3-[(4-propan-2-ylphenyl)methoxy]phenyl]benzamide?
The canonical SMILES for N-[4-[methyl(methylsulfonyl)amino]-3-[(4-propan-2-ylphenyl)methoxy]phenyl]benzamide is CC(C)c1ccc(COc2cc(NC(=O)c3ccccc3)ccc2N(C)S(C)(=O)=O)cc1.
What is the InChIKey of N-[4-[methyl(methylsulfonyl)amino]-3-[(4-propan-2-ylphenyl)methoxy]phenyl]benzamide?
The InChIKey is RPVBPCJPAVOUQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O4S/c1-18(2)20-12-10-19(11-13-20)17-31-24-16-22(14-15-23(24)27(3)32(4,29)30)26-25(28)21-8-6-5-7-9-21/h5-16,18H,17H2,1-4H3,(H,26,28).
What are the key properties of N-[4-[methyl(methylsulfonyl)amino]-3-[(4-propan-2-ylphenyl)methoxy]phenyl]benzamide?
N-[4-[methyl(methylsulfonyl)amino]-3-[(4-propan-2-ylphenyl)methoxy]phenyl]benzamide has a molecular weight of 452.58 g/mol, XLogP of 5.04, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[methyl(methylsulfonyl)amino]-3-[(4-propan-2-ylphenyl)methoxy]phenyl]benzamide is sourced from PubChem (CID 45483441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).