N-tert-butyl-2-[6-[[3-[(3-cyanophenyl)methoxy]-2-(hydroxymethyl)-4-methylphenyl]methylamino]-3-pyridinyl]benzenesulfonamide

C32H34N4O4S — CID 68967109

IUPACN-tert-butyl-2-[6-[[3-[(3-cyanophenyl)methoxy]-2-(hydroxymethyl)-4-methylphenyl]methylamino]-3-pyridinyl]benzenesulfonamide
SMILESCc1ccc(CNc2ccc(-c3ccccc3S(=O)(=O)NC(C)(C)C)cn2)c(CO)c1OCc1cccc(C#N)c1
InChIInChI=1S/C32H34N4O4S/c1-22-12-13-26(28(20-37)31(22)40-21-24-9-7-8-23(16-24)17-33)19-35-30-15-14-25(18-34-30)27-10-5-6-11-29(27)41(38,39)36-32(2,3)4/h5-16,18,36-37H,19-21H2,1-4H3,(H,34,35)
InChIKeyTVGTXCZNERMTMK-UHFFFAOYSA-N
MW570.72 g/mol
LogP5.69
Rot. Bonds10

About N-tert-butyl-2-[6-[[3-[(3-cyanophenyl)methoxy]-2-(hydroxymethyl)-4-methylphenyl]methylamino]-3-pyridinyl]benzenesulfonamide

N-tert-butyl-2-[6-[[3-[(3-cyanophenyl)methoxy]-2-(hydroxymethyl)-4-methylphenyl]methylamino]-3-pyridinyl]benzenesulfonamide (PubChem CID 68967109) has the molecular formula C32H34N4O4S and a molecular weight of 570.72 g/mol. Its IUPAC name is N-tert-butyl-2-[6-[[3-[(3-cyanophenyl)methoxy]-2-(hydroxymethyl)-4-methylphenyl]methylamino]-3-pyridinyl]benzenesulfonamide.

Molecular Properties

Compound NameN-tert-butyl-2-[6-[[3-[(3-cyanophenyl)methoxy]-2-(hydroxymethyl)-4-methylphenyl]methylamino]-3-pyridinyl]benzenesulfonamide
PubChem CID68967109
Molecular FormulaC32H34N4O4S
Molecular Weight570.72 g/mol
Exact Mass570.23
IUPAC NameN-tert-butyl-2-[6-[[3-[(3-cyanophenyl)methoxy]-2-(hydroxymethyl)-4-methylphenyl]methylamino]-3-pyridinyl]benzenesulfonamide
SMILESCc1ccc(CNc2ccc(-c3ccccc3S(=O)(=O)NC(C)(C)C)cn2)c(CO)c1OCc1cccc(C#N)c1
InChIInChI=1S/C32H34N4O4S/c1-22-12-13-26(28(20-37)31(22)40-21-24-9-7-8-23(16-24)17-33)19-35-30-15-14-25(18-34-30)27-10-5-6-11-29(27)41(38,39)36-32(2,3)4/h5-16,18,36-37H,19-21H2,1-4H3,(H,34,35)
InChIKeyTVGTXCZNERMTMK-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-[6-[[3-[(3-cyanophenyl)methoxy]-2-(hydroxymethyl)-4-methylphenyl]methylamino]-3-pyridinyl]benzenesulfonamide?
The IUPAC name of N-tert-butyl-2-[6-[[3-[(3-cyanophenyl)methoxy]-2-(hydroxymethyl)-4-methylphenyl]methylamino]-3-pyridinyl]benzenesulfonamide (CID 68967109) is N-tert-butyl-2-[6-[[3-[(3-cyanophenyl)methoxy]-2-(hydroxymethyl)-4-methylphenyl]methylamino]-3-pyridinyl]benzenesulfonamide.
What is the SMILES notation for N-tert-butyl-2-[6-[[3-[(3-cyanophenyl)methoxy]-2-(hydroxymethyl)-4-methylphenyl]methylamino]-3-pyridinyl]benzenesulfonamide?
The canonical SMILES for N-tert-butyl-2-[6-[[3-[(3-cyanophenyl)methoxy]-2-(hydroxymethyl)-4-methylphenyl]methylamino]-3-pyridinyl]benzenesulfonamide is Cc1ccc(CNc2ccc(-c3ccccc3S(=O)(=O)NC(C)(C)C)cn2)c(CO)c1OCc1cccc(C#N)c1.
What is the InChIKey of N-tert-butyl-2-[6-[[3-[(3-cyanophenyl)methoxy]-2-(hydroxymethyl)-4-methylphenyl]methylamino]-3-pyridinyl]benzenesulfonamide?
The InChIKey is TVGTXCZNERMTMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N4O4S/c1-22-12-13-26(28(20-37)31(22)40-21-24-9-7-8-23(16-24)17-33)19-35-30-15-14-25(18-34-30)27-10-5-6-11-29(27)41(38,39)36-32(2,3)4/h5-16,18,36-37H,19-21H2,1-4H3,(H,34,35).
What are the key properties of N-tert-butyl-2-[6-[[3-[(3-cyanophenyl)methoxy]-2-(hydroxymethyl)-4-methylphenyl]methylamino]-3-pyridinyl]benzenesulfonamide?
N-tert-butyl-2-[6-[[3-[(3-cyanophenyl)methoxy]-2-(hydroxymethyl)-4-methylphenyl]methylamino]-3-pyridinyl]benzenesulfonamide 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-[6-[[3-[(3-cyanophenyl)methoxy]-2-(hydroxymethyl)-4-methylphenyl]methylamino]-3-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 68967109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).