3,5-dichloro-N-[[4-[[(2-nitrophenyl)sulfonyl-(5,6,7,8-tetrahydroquinolin-7-yl)amino]methyl]phenyl]methyl]pyridine-4-carboxamide

C29H25Cl2N5O5S — CID 22601443

IUPAC3,5-dichloro-N-[[4-[[(2-nitrophenyl)sulfonyl-(5,6,7,8-tetrahydroquinolin-7-yl)amino]methyl]phenyl]methyl]pyridine-4-carboxamide
SMILESO=C(NCc1ccc(CN(C2CCc3cccnc3C2)S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1)c1c(Cl)cncc1Cl
InChIInChI=1S/C29H25Cl2N5O5S/c30-23-16-32-17-24(31)28(23)29(37)34-15-19-7-9-20(10-8-19)18-35(22-12-11-21-4-3-13-33-25(21)14-22)42(40,41)27-6-2-1-5-26(27)36(38)39/h1-10,13,16-17,22H,11-12,14-15,18H2,(H,34,37)
InChIKeyHBAVTOXWQVQFRL-UHFFFAOYSA-N
MW626.52 g/mol
LogP5.37
Rot. Bonds9

About 3,5-dichloro-N-[[4-[[(2-nitrophenyl)sulfonyl-(5,6,7,8-tetrahydroquinolin-7-yl)amino]methyl]phenyl]methyl]pyridine-4-carboxamide

3,5-dichloro-N-[[4-[[(2-nitrophenyl)sulfonyl-(5,6,7,8-tetrahydroquinolin-7-yl)amino]methyl]phenyl]methyl]pyridine-4-carboxamide (PubChem CID 22601443) has the molecular formula C29H25Cl2N5O5S and a molecular weight of 626.52 g/mol. Its IUPAC name is 3,5-dichloro-N-[[4-[[(2-nitrophenyl)sulfonyl-(5,6,7,8-tetrahydroquinolin-7-yl)amino]methyl]phenyl]methyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name3,5-dichloro-N-[[4-[[(2-nitrophenyl)sulfonyl-(5,6,7,8-tetrahydroquinolin-7-yl)amino]methyl]phenyl]methyl]pyridine-4-carboxamide
PubChem CID22601443
Molecular FormulaC29H25Cl2N5O5S
Molecular Weight626.52 g/mol
Exact Mass625.10
IUPAC Name3,5-dichloro-N-[[4-[[(2-nitrophenyl)sulfonyl-(5,6,7,8-tetrahydroquinolin-7-yl)amino]methyl]phenyl]methyl]pyridine-4-carboxamide
SMILESO=C(NCc1ccc(CN(C2CCc3cccnc3C2)S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1)c1c(Cl)cncc1Cl
InChIInChI=1S/C29H25Cl2N5O5S/c30-23-16-32-17-24(31)28(23)29(37)34-15-19-7-9-20(10-8-19)18-35(22-12-11-21-4-3-13-33-25(21)14-22)42(40,41)27-6-2-1-5-26(27)36(38)39/h1-10,13,16-17,22H,11-12,14-15,18H2,(H,34,37)
InChIKeyHBAVTOXWQVQFRL-UHFFFAOYSA-N
XLogP5.37
TPSA135.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.52
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-N-[[4-[[(2-nitrophenyl)sulfonyl-(5,6,7,8-tetrahydroquinolin-7-yl)amino]methyl]phenyl]methyl]pyridine-4-carboxamide?
The IUPAC name of 3,5-dichloro-N-[[4-[[(2-nitrophenyl)sulfonyl-(5,6,7,8-tetrahydroquinolin-7-yl)amino]methyl]phenyl]methyl]pyridine-4-carboxamide (CID 22601443) is 3,5-dichloro-N-[[4-[[(2-nitrophenyl)sulfonyl-(5,6,7,8-tetrahydroquinolin-7-yl)amino]methyl]phenyl]methyl]pyridine-4-carboxamide.
What is the SMILES notation for 3,5-dichloro-N-[[4-[[(2-nitrophenyl)sulfonyl-(5,6,7,8-tetrahydroquinolin-7-yl)amino]methyl]phenyl]methyl]pyridine-4-carboxamide?
The canonical SMILES for 3,5-dichloro-N-[[4-[[(2-nitrophenyl)sulfonyl-(5,6,7,8-tetrahydroquinolin-7-yl)amino]methyl]phenyl]methyl]pyridine-4-carboxamide is O=C(NCc1ccc(CN(C2CCc3cccnc3C2)S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1)c1c(Cl)cncc1Cl.
What is the InChIKey of 3,5-dichloro-N-[[4-[[(2-nitrophenyl)sulfonyl-(5,6,7,8-tetrahydroquinolin-7-yl)amino]methyl]phenyl]methyl]pyridine-4-carboxamide?
The InChIKey is HBAVTOXWQVQFRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25Cl2N5O5S/c30-23-16-32-17-24(31)28(23)29(37)34-15-19-7-9-20(10-8-19)18-35(22-12-11-21-4-3-13-33-25(21)14-22)42(40,41)27-6-2-1-5-26(27)36(38)39/h1-10,13,16-17,22H,11-12,14-15,18H2,(H,34,37).
What are the key properties of 3,5-dichloro-N-[[4-[[(2-nitrophenyl)sulfonyl-(5,6,7,8-tetrahydroquinolin-7-yl)amino]methyl]phenyl]methyl]pyridine-4-carboxamide?
3,5-dichloro-N-[[4-[[(2-nitrophenyl)sulfonyl-(5,6,7,8-tetrahydroquinolin-7-yl)amino]methyl]phenyl]methyl]pyridine-4-carboxamide has a molecular weight of 626.52 g/mol, XLogP of 5.37, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-N-[[4-[[(2-nitrophenyl)sulfonyl-(5,6,7,8-tetrahydroquinolin-7-yl)amino]methyl]phenyl]methyl]pyridine-4-carboxamide is sourced from PubChem (CID 22601443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).