N-tert-butyl-2-[[5-[(3-cyanophenyl)methoxy]-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]-6-phenylbenzenesulfonamide

C32H34N4O4S — CID 90839727

IUPACN-tert-butyl-2-[[5-[(3-cyanophenyl)methoxy]-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]-6-phenylbenzenesulfonamide
SMILESCc1ncc(CNc2cccc(-c3ccccc3)c2S(=O)(=O)NC(C)(C)C)c(CO)c1OCc1cccc(C#N)c1
InChIInChI=1S/C32H34N4O4S/c1-22-30(40-21-24-11-8-10-23(16-24)17-33)28(20-37)26(18-34-22)19-35-29-15-9-14-27(25-12-6-5-7-13-25)31(29)41(38,39)36-32(2,3)4/h5-16,18,35-37H,19-21H2,1-4H3
InChIKeyRWDXFNBHFCSOEY-UHFFFAOYSA-N
MW570.72 g/mol
LogP5.69
Rot. Bonds10

About N-tert-butyl-2-[[5-[(3-cyanophenyl)methoxy]-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]-6-phenylbenzenesulfonamide

N-tert-butyl-2-[[5-[(3-cyanophenyl)methoxy]-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]-6-phenylbenzenesulfonamide (PubChem CID 90839727) has the molecular formula C32H34N4O4S and a molecular weight of 570.72 g/mol. Its IUPAC name is N-tert-butyl-2-[[5-[(3-cyanophenyl)methoxy]-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]-6-phenylbenzenesulfonamide.

Molecular Properties

Compound NameN-tert-butyl-2-[[5-[(3-cyanophenyl)methoxy]-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]-6-phenylbenzenesulfonamide
PubChem CID90839727
Molecular FormulaC32H34N4O4S
Molecular Weight570.72 g/mol
Exact Mass570.23
IUPAC NameN-tert-butyl-2-[[5-[(3-cyanophenyl)methoxy]-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]-6-phenylbenzenesulfonamide
SMILESCc1ncc(CNc2cccc(-c3ccccc3)c2S(=O)(=O)NC(C)(C)C)c(CO)c1OCc1cccc(C#N)c1
InChIInChI=1S/C32H34N4O4S/c1-22-30(40-21-24-11-8-10-23(16-24)17-33)28(20-37)26(18-34-22)19-35-29-15-9-14-27(25-12-6-5-7-13-25)31(29)41(38,39)36-32(2,3)4/h5-16,18,35-37H,19-21H2,1-4H3
InChIKeyRWDXFNBHFCSOEY-UHFFFAOYSA-N
XLogP5.69
TPSA124.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.72
LogP ≤ 55.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[5-[(3-cyanophenyl)methoxy]-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]-6-phenylbenzenesulfonamide?
The IUPAC name of N-tert-butyl-2-[[5-[(3-cyanophenyl)methoxy]-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]-6-phenylbenzenesulfonamide (CID 90839727) is N-tert-butyl-2-[[5-[(3-cyanophenyl)methoxy]-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]-6-phenylbenzenesulfonamide.
What is the SMILES notation for N-tert-butyl-2-[[5-[(3-cyanophenyl)methoxy]-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]-6-phenylbenzenesulfonamide?
The canonical SMILES for N-tert-butyl-2-[[5-[(3-cyanophenyl)methoxy]-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]-6-phenylbenzenesulfonamide is Cc1ncc(CNc2cccc(-c3ccccc3)c2S(=O)(=O)NC(C)(C)C)c(CO)c1OCc1cccc(C#N)c1.
What is the InChIKey of N-tert-butyl-2-[[5-[(3-cyanophenyl)methoxy]-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]-6-phenylbenzenesulfonamide?
The InChIKey is RWDXFNBHFCSOEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N4O4S/c1-22-30(40-21-24-11-8-10-23(16-24)17-33)28(20-37)26(18-34-22)19-35-29-15-9-14-27(25-12-6-5-7-13-25)31(29)41(38,39)36-32(2,3)4/h5-16,18,35-37H,19-21H2,1-4H3.
What are the key properties of N-tert-butyl-2-[[5-[(3-cyanophenyl)methoxy]-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]-6-phenylbenzenesulfonamide?
N-tert-butyl-2-[[5-[(3-cyanophenyl)methoxy]-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]-6-phenylbenzenesulfonamide has a molecular weight of 570.72 g/mol, XLogP of 5.69, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[5-[(3-cyanophenyl)methoxy]-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]-6-phenylbenzenesulfonamide is sourced from PubChem (CID 90839727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).