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-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]-3-pyridinyl]benzenesulfonamide

C54H61N9O8S2 — CID 160586840

IUPACN-tert-butyl-2-[6-[[5-[(3-cyanophenyl)methoxy]-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]-3-pyridinyl]benzenesulfonamide;N-tert-butyl-2-[6-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]-3-pyridinyl]benzenesulfonamide
SMILESCc1ncc(CNc2ccc(-c3ccccc3S(=O)(=O)NC(C)(C)C)cn2)c(CO)c1O.Cc1ncc(CNc2ccc(-c3ccccc3S(=O)(=O)NC(C)(C)C)cn2)c(CO)c1OCc1cccc(C#N)c1
InChIInChI=1S/C31H33N5O4S.C23H28N4O4S/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;1-15-22(29)19(14-28)17(12-24-15)13-26-21-10-9-16(11-25-21)18-7-5-6-8-20(18)32(30,31)27-23(2,3)4/h5-14,16-17,36-37H,18-20H2,1-4H3,(H,34,35);5-12,27-29H,13-14H2,1-4H3,(H,25,26)
InChIKeyRCMRHTRHKHXACA-UHFFFAOYSA-N
MW1028.27 g/mol
LogP8.42
Rot. Bonds17

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-hydroxy-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;N-tert-butyl-2-[6-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]-3-pyridinyl]benzenesulfonamide (PubChem CID 160586840) has the molecular formula C54H61N9O8S2 and a molecular weight of 1028.27 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;N-tert-butyl-2-[6-[[5-hydroxy-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;N-tert-butyl-2-[6-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]-3-pyridinyl]benzenesulfonamide
PubChem CID160586840
Molecular FormulaC54H61N9O8S2
Molecular Weight1028.27 g/mol
Exact Mass1027.41
IUPAC NameN-tert-butyl-2-[6-[[5-[(3-cyanophenyl)methoxy]-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]-3-pyridinyl]benzenesulfonamide;N-tert-butyl-2-[6-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]-3-pyridinyl]benzenesulfonamide
SMILESCc1ncc(CNc2ccc(-c3ccccc3S(=O)(=O)NC(C)(C)C)cn2)c(CO)c1O.Cc1ncc(CNc2ccc(-c3ccccc3S(=O)(=O)NC(C)(C)C)cn2)c(CO)c1OCc1cccc(C#N)c1
InChIInChI=1S/C31H33N5O4S.C23H28N4O4S/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;1-15-22(29)19(14-28)17(12-24-15)13-26-21-10-9-16(11-25-21)18-7-5-6-8-20(18)32(30,31)27-23(2,3)4/h5-14,16-17,36-37H,18-20H2,1-4H3,(H,34,35);5-12,27-29H,13-14H2,1-4H3,(H,25,26)
InChIKeyRCMRHTRHKHXACA-UHFFFAOYSA-N
XLogP8.42
TPSA261.67 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds17
Heavy Atoms73
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001028.27
LogP ≤ 58.42
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Analyze 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-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]-3-pyridinyl]benzenesulfonamide with MolForge

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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;N-tert-butyl-2-[6-[[5-hydroxy-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;N-tert-butyl-2-[6-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]-3-pyridinyl]benzenesulfonamide (CID 160586840) is 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-hydroxy-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;N-tert-butyl-2-[6-[[5-hydroxy-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;N-tert-butyl-2-[6-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]-3-pyridinyl]benzenesulfonamide is Cc1ncc(CNc2ccc(-c3ccccc3S(=O)(=O)NC(C)(C)C)cn2)c(CO)c1O.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;N-tert-butyl-2-[6-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]-3-pyridinyl]benzenesulfonamide?
The InChIKey is RCMRHTRHKHXACA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N5O4S.C23H28N4O4S/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;1-15-22(29)19(14-28)17(12-24-15)13-26-21-10-9-16(11-25-21)18-7-5-6-8-20(18)32(30,31)27-23(2,3)4/h5-14,16-17,36-37H,18-20H2,1-4H3,(H,34,35);5-12,27-29H,13-14H2,1-4H3,(H,25,26).
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-hydroxy-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;N-tert-butyl-2-[6-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]-3-pyridinyl]benzenesulfonamide has a molecular weight of 1028.27 g/mol, XLogP of 8.42, 17 rotatable bonds, 7 hydrogen bond donors, and 15 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;N-tert-butyl-2-[6-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]-3-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 160586840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).