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

C31H33N5O4S — CID 59852529

IUPACN-tert-butyl-2-[6-[[5-[(3-cyanophenyl)methoxy]-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]-3-pyridinyl]benzenesulfonamide
SMILESCc1ncc(CNc2ccc(-c3ccccc3S(=O)(=O)NC(C)(C)C)cn2)c(CO)c1OCc1cccc(C#N)c1
InChIInChI=1S/C31H33N5O4S/c1-21-30(40-20-23-9-7-8-22(14-23)15-32)27(19-37)25(17-33-21)18-35-29-13-12-24(16-34-29)26-10-5-6-11-28(26)41(38,39)36-31(2,3)4/h5-14,16-17,36-37H,18-20H2,1-4H3,(H,34,35)
InChIKeyVQXHLPZLXMLAJR-UHFFFAOYSA-N
MW571.70 g/mol
LogP5.08
Rot. Bonds10

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

N-tert-butyl-2-[6-[[5-[(3-cyanophenyl)methoxy]-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]-3-pyridinyl]benzenesulfonamide (PubChem CID 59852529) has the molecular formula C31H33N5O4S and a molecular weight of 571.70 g/mol. Its IUPAC name is N-tert-butyl-2-[6-[[5-[(3-cyanophenyl)methoxy]-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]-3-pyridinyl]benzenesulfonamide.

Molecular Properties

Compound NameN-tert-butyl-2-[6-[[5-[(3-cyanophenyl)methoxy]-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]-3-pyridinyl]benzenesulfonamide
PubChem CID59852529
Molecular FormulaC31H33N5O4S
Molecular Weight571.70 g/mol
Exact Mass571.23
IUPAC NameN-tert-butyl-2-[6-[[5-[(3-cyanophenyl)methoxy]-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]-3-pyridinyl]benzenesulfonamide
SMILESCc1ncc(CNc2ccc(-c3ccccc3S(=O)(=O)NC(C)(C)C)cn2)c(CO)c1OCc1cccc(C#N)c1
InChIInChI=1S/C31H33N5O4S/c1-21-30(40-20-23-9-7-8-22(14-23)15-32)27(19-37)25(17-33-21)18-35-29-13-12-24(16-34-29)26-10-5-6-11-28(26)41(38,39)36-31(2,3)4/h5-14,16-17,36-37H,18-20H2,1-4H3,(H,34,35)
InChIKeyVQXHLPZLXMLAJR-UHFFFAOYSA-N
XLogP5.08
TPSA137.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.70
LogP ≤ 55.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[6-[[5-[(3-cyanophenyl)methoxy]-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]-3-pyridinyl]benzenesulfonamide?
The IUPAC name of N-tert-butyl-2-[6-[[5-[(3-cyanophenyl)methoxy]-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]-3-pyridinyl]benzenesulfonamide (CID 59852529) is N-tert-butyl-2-[6-[[5-[(3-cyanophenyl)methoxy]-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]-3-pyridinyl]benzenesulfonamide.
What is the SMILES notation for N-tert-butyl-2-[6-[[5-[(3-cyanophenyl)methoxy]-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]-3-pyridinyl]benzenesulfonamide?
The canonical SMILES for N-tert-butyl-2-[6-[[5-[(3-cyanophenyl)methoxy]-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]-3-pyridinyl]benzenesulfonamide is Cc1ncc(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-[[5-[(3-cyanophenyl)methoxy]-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]-3-pyridinyl]benzenesulfonamide?
The InChIKey is VQXHLPZLXMLAJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N5O4S/c1-21-30(40-20-23-9-7-8-22(14-23)15-32)27(19-37)25(17-33-21)18-35-29-13-12-24(16-34-29)26-10-5-6-11-28(26)41(38,39)36-31(2,3)4/h5-14,16-17,36-37H,18-20H2,1-4H3,(H,34,35).
What are the key properties of N-tert-butyl-2-[6-[[5-[(3-cyanophenyl)methoxy]-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]-3-pyridinyl]benzenesulfonamide?
N-tert-butyl-2-[6-[[5-[(3-cyanophenyl)methoxy]-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]-3-pyridinyl]benzenesulfonamide has a molecular weight of 571.70 g/mol, XLogP of 5.08, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[6-[[5-[(3-cyanophenyl)methoxy]-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]-3-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 59852529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).