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

C32H34N4O4S — CID 68967111

IUPAC3-tert-butyl-2-[6-[[3-[(3-cyanophenyl)methoxy]-2-(hydroxymethyl)-4-methylphenyl]methylamino]-3-pyridinyl]benzenesulfonamide
SMILESCc1ccc(CNc2ccc(-c3c(C(C)(C)C)cccc3S(N)(=O)=O)cn2)c(CO)c1OCc1cccc(C#N)c1
InChIInChI=1S/C32H34N4O4S/c1-21-11-12-24(26(19-37)31(21)40-20-23-8-5-7-22(15-23)16-33)17-35-29-14-13-25(18-36-29)30-27(32(2,3)4)9-6-10-28(30)41(34,38)39/h5-15,18,37H,17,19-20H2,1-4H3,(H,35,36)(H2,34,38,39)
InChIKeyWDCLTHRATAABTP-UHFFFAOYSA-N
MW570.72 g/mol
LogP5.56
Rot. Bonds9

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

3-tert-butyl-2-[6-[[3-[(3-cyanophenyl)methoxy]-2-(hydroxymethyl)-4-methylphenyl]methylamino]-3-pyridinyl]benzenesulfonamide (PubChem CID 68967111) has the molecular formula C32H34N4O4S and a molecular weight of 570.72 g/mol. Its IUPAC name is 3-tert-butyl-2-[6-[[3-[(3-cyanophenyl)methoxy]-2-(hydroxymethyl)-4-methylphenyl]methylamino]-3-pyridinyl]benzenesulfonamide.

Molecular Properties

Compound Name3-tert-butyl-2-[6-[[3-[(3-cyanophenyl)methoxy]-2-(hydroxymethyl)-4-methylphenyl]methylamino]-3-pyridinyl]benzenesulfonamide
PubChem CID68967111
Molecular FormulaC32H34N4O4S
Molecular Weight570.72 g/mol
Exact Mass570.23
IUPAC Name3-tert-butyl-2-[6-[[3-[(3-cyanophenyl)methoxy]-2-(hydroxymethyl)-4-methylphenyl]methylamino]-3-pyridinyl]benzenesulfonamide
SMILESCc1ccc(CNc2ccc(-c3c(C(C)(C)C)cccc3S(N)(=O)=O)cn2)c(CO)c1OCc1cccc(C#N)c1
InChIInChI=1S/C32H34N4O4S/c1-21-11-12-24(26(19-37)31(21)40-20-23-8-5-7-22(15-23)16-33)17-35-29-14-13-25(18-36-29)30-27(32(2,3)4)9-6-10-28(30)41(34,38)39/h5-15,18,37H,17,19-20H2,1-4H3,(H,35,36)(H2,34,38,39)
InChIKeyWDCLTHRATAABTP-UHFFFAOYSA-N
XLogP5.56
TPSA138.33 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.72
LogP ≤ 55.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-tert-butyl-2-[[5-[(3-cyanophenyl)methoxy]-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]-6-phenylbenzenesulfonamide
CID 90839727
3-[[4-ethyl-5-(hydroxymethyl)-2-methyl-3-pyridinyl]oxymethyl]benzonitrile
CID 58636772
2-[6-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]-3-pyridinyl]benzenesulfonamide
CID 58899100
3-[[(5-bromo-4-methyl-2-pyridinyl)amino]methyl]benzonitrile
CID 113352961
4-[(2-tert-butyl-6-methylphenoxy)methyl]benzonitrile
CID 22688350
3-[(3,5-ditert-butyl-4-hydroxyphenoxy)methyl]benzonitrile
CID 15027732
5-bromo-2-[(3-cyanophenyl)methoxy]benzenesulfonamide
CID 82916267
3-[[4-bromo-2-(chloromethyl)-6-methylphenoxy]methyl]benzonitrile
CID 115962300
3-[[5,11,17,23-tetratert-butyl-27-[(3-cyanophenyl)methoxy]-26,28-dihydroxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxymethyl]benzonitrile
CID 15866063
2-amino-5-[(3-cyanophenyl)methoxy]-3-methylbenzoic acid
CID 63102352
methyl 2-[3-cyano-2-methoxy-5-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]phenyl]-2-methylpropanoate
CID 126586118
3-[[3-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]methyl]benzonitrile
CID 111112632

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-2-[6-[[3-[(3-cyanophenyl)methoxy]-2-(hydroxymethyl)-4-methylphenyl]methylamino]-3-pyridinyl]benzenesulfonamide?
The IUPAC name of 3-tert-butyl-2-[6-[[3-[(3-cyanophenyl)methoxy]-2-(hydroxymethyl)-4-methylphenyl]methylamino]-3-pyridinyl]benzenesulfonamide (CID 68967111) is 3-tert-butyl-2-[6-[[3-[(3-cyanophenyl)methoxy]-2-(hydroxymethyl)-4-methylphenyl]methylamino]-3-pyridinyl]benzenesulfonamide.
What is the SMILES notation for 3-tert-butyl-2-[6-[[3-[(3-cyanophenyl)methoxy]-2-(hydroxymethyl)-4-methylphenyl]methylamino]-3-pyridinyl]benzenesulfonamide?
The canonical SMILES for 3-tert-butyl-2-[6-[[3-[(3-cyanophenyl)methoxy]-2-(hydroxymethyl)-4-methylphenyl]methylamino]-3-pyridinyl]benzenesulfonamide is Cc1ccc(CNc2ccc(-c3c(C(C)(C)C)cccc3S(N)(=O)=O)cn2)c(CO)c1OCc1cccc(C#N)c1.
What is the InChIKey of 3-tert-butyl-2-[6-[[3-[(3-cyanophenyl)methoxy]-2-(hydroxymethyl)-4-methylphenyl]methylamino]-3-pyridinyl]benzenesulfonamide?
The InChIKey is WDCLTHRATAABTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N4O4S/c1-21-11-12-24(26(19-37)31(21)40-20-23-8-5-7-22(15-23)16-33)17-35-29-14-13-25(18-36-29)30-27(32(2,3)4)9-6-10-28(30)41(34,38)39/h5-15,18,37H,17,19-20H2,1-4H3,(H,35,36)(H2,34,38,39).
What are the key properties of 3-tert-butyl-2-[6-[[3-[(3-cyanophenyl)methoxy]-2-(hydroxymethyl)-4-methylphenyl]methylamino]-3-pyridinyl]benzenesulfonamide?
3-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 5.56, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-2-[6-[[3-[(3-cyanophenyl)methoxy]-2-(hydroxymethyl)-4-methylphenyl]methylamino]-3-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 68967111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).