N-(5-chloro-2-pyridinyl)-5-methoxy-2-[[2-[7-(methylamino)heptylamino]-4-methylsulfonylbenzoyl]amino]benzamide

C29H36ClN5O5S — CID 90265501

IUPACN-(5-chloro-2-pyridinyl)-5-methoxy-2-[[2-[7-(methylamino)heptylamino]-4-methylsulfonylbenzoyl]amino]benzamide
SMILESCNCCCCCCCNc1cc(S(C)(=O)=O)ccc1C(=O)Nc1ccc(OC)cc1C(=O)Nc1ccc(Cl)cn1
InChIInChI=1S/C29H36ClN5O5S/c1-31-15-7-5-4-6-8-16-32-26-18-22(41(3,38)39)11-12-23(26)28(36)34-25-13-10-21(40-2)17-24(25)29(37)35-27-14-9-20(30)19-33-27/h9-14,17-19,31-32H,4-8,15-16H2,1-3H3,(H,34,36)(H,33,35,37)
InChIKeyXTXRTKJSQJUPDF-UHFFFAOYSA-N
MW602.16 g/mol
LogP5.23
Rot. Bonds15

About N-(5-chloro-2-pyridinyl)-5-methoxy-2-[[2-[7-(methylamino)heptylamino]-4-methylsulfonylbenzoyl]amino]benzamide

N-(5-chloro-2-pyridinyl)-5-methoxy-2-[[2-[7-(methylamino)heptylamino]-4-methylsulfonylbenzoyl]amino]benzamide (PubChem CID 90265501) has the molecular formula C29H36ClN5O5S and a molecular weight of 602.16 g/mol. Its IUPAC name is N-(5-chloro-2-pyridinyl)-5-methoxy-2-[[2-[7-(methylamino)heptylamino]-4-methylsulfonylbenzoyl]amino]benzamide.

Molecular Properties

Compound NameN-(5-chloro-2-pyridinyl)-5-methoxy-2-[[2-[7-(methylamino)heptylamino]-4-methylsulfonylbenzoyl]amino]benzamide
PubChem CID90265501
Molecular FormulaC29H36ClN5O5S
Molecular Weight602.16 g/mol
Exact Mass601.21
IUPAC NameN-(5-chloro-2-pyridinyl)-5-methoxy-2-[[2-[7-(methylamino)heptylamino]-4-methylsulfonylbenzoyl]amino]benzamide
SMILESCNCCCCCCCNc1cc(S(C)(=O)=O)ccc1C(=O)Nc1ccc(OC)cc1C(=O)Nc1ccc(Cl)cn1
InChIInChI=1S/C29H36ClN5O5S/c1-31-15-7-5-4-6-8-16-32-26-18-22(41(3,38)39)11-12-23(26)28(36)34-25-13-10-21(40-2)17-24(25)29(37)35-27-14-9-20(30)19-33-27/h9-14,17-19,31-32H,4-8,15-16H2,1-3H3,(H,34,36)(H,33,35,37)
InChIKeyXTXRTKJSQJUPDF-UHFFFAOYSA-N
XLogP5.23
TPSA138.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.16
LogP ≤ 55.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-pyridinyl)-5-methoxy-2-[[2-[7-(methylamino)heptylamino]-4-methylsulfonylbenzoyl]amino]benzamide?
The IUPAC name of N-(5-chloro-2-pyridinyl)-5-methoxy-2-[[2-[7-(methylamino)heptylamino]-4-methylsulfonylbenzoyl]amino]benzamide (CID 90265501) is N-(5-chloro-2-pyridinyl)-5-methoxy-2-[[2-[7-(methylamino)heptylamino]-4-methylsulfonylbenzoyl]amino]benzamide.
What is the SMILES notation for N-(5-chloro-2-pyridinyl)-5-methoxy-2-[[2-[7-(methylamino)heptylamino]-4-methylsulfonylbenzoyl]amino]benzamide?
The canonical SMILES for N-(5-chloro-2-pyridinyl)-5-methoxy-2-[[2-[7-(methylamino)heptylamino]-4-methylsulfonylbenzoyl]amino]benzamide is CNCCCCCCCNc1cc(S(C)(=O)=O)ccc1C(=O)Nc1ccc(OC)cc1C(=O)Nc1ccc(Cl)cn1.
What is the InChIKey of N-(5-chloro-2-pyridinyl)-5-methoxy-2-[[2-[7-(methylamino)heptylamino]-4-methylsulfonylbenzoyl]amino]benzamide?
The InChIKey is XTXRTKJSQJUPDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36ClN5O5S/c1-31-15-7-5-4-6-8-16-32-26-18-22(41(3,38)39)11-12-23(26)28(36)34-25-13-10-21(40-2)17-24(25)29(37)35-27-14-9-20(30)19-33-27/h9-14,17-19,31-32H,4-8,15-16H2,1-3H3,(H,34,36)(H,33,35,37).
What are the key properties of N-(5-chloro-2-pyridinyl)-5-methoxy-2-[[2-[7-(methylamino)heptylamino]-4-methylsulfonylbenzoyl]amino]benzamide?
N-(5-chloro-2-pyridinyl)-5-methoxy-2-[[2-[7-(methylamino)heptylamino]-4-methylsulfonylbenzoyl]amino]benzamide has a molecular weight of 602.16 g/mol, XLogP of 5.23, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-pyridinyl)-5-methoxy-2-[[2-[7-(methylamino)heptylamino]-4-methylsulfonylbenzoyl]amino]benzamide is sourced from PubChem (CID 90265501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).