N-[3-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]-5,6,7,8-tetrahydroquinolin-8-yl]methanesulfonamide

C28H29Cl2N3O3S — CID 166044658

IUPACN-[3-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]-5,6,7,8-tetrahydroquinolin-8-yl]methanesulfonamide
SMILESCC(C)(c1ccc(-c2cnc3c(c2)CCCC3NS(C)(=O)=O)cc1)c1cc(Cl)c(OCCCl)c(C#N)c1
InChIInChI=1S/C28H29Cl2N3O3S/c1-28(2,23-14-20(16-31)27(24(30)15-23)36-12-11-29)22-9-7-18(8-10-22)21-13-19-5-4-6-25(26(19)32-17-21)33-37(3,34)35/h7-10,13-15,17,25,33H,4-6,11-12H2,1-3H3
InChIKeyGZVUNLOBFZSRQA-UHFFFAOYSA-N
MW558.53 g/mol
LogP6.14
Rot. Bonds8

About N-[3-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]-5,6,7,8-tetrahydroquinolin-8-yl]methanesulfonamide

N-[3-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]-5,6,7,8-tetrahydroquinolin-8-yl]methanesulfonamide (PubChem CID 166044658) has the molecular formula C28H29Cl2N3O3S and a molecular weight of 558.53 g/mol. Its IUPAC name is N-[3-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]-5,6,7,8-tetrahydroquinolin-8-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]-5,6,7,8-tetrahydroquinolin-8-yl]methanesulfonamide
PubChem CID166044658
Molecular FormulaC28H29Cl2N3O3S
Molecular Weight558.53 g/mol
Exact Mass557.13
IUPAC NameN-[3-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]-5,6,7,8-tetrahydroquinolin-8-yl]methanesulfonamide
SMILESCC(C)(c1ccc(-c2cnc3c(c2)CCCC3NS(C)(=O)=O)cc1)c1cc(Cl)c(OCCCl)c(C#N)c1
InChIInChI=1S/C28H29Cl2N3O3S/c1-28(2,23-14-20(16-31)27(24(30)15-23)36-12-11-29)22-9-7-18(8-10-22)21-13-19-5-4-6-25(26(19)32-17-21)33-37(3,34)35/h7-10,13-15,17,25,33H,4-6,11-12H2,1-3H3
InChIKeyGZVUNLOBFZSRQA-UHFFFAOYSA-N
XLogP6.14
TPSA92.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.53
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]-5,6,7,8-tetrahydroquinolin-8-yl]methanesulfonamide?
The IUPAC name of N-[3-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]-5,6,7,8-tetrahydroquinolin-8-yl]methanesulfonamide (CID 166044658) is N-[3-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]-5,6,7,8-tetrahydroquinolin-8-yl]methanesulfonamide.
What is the SMILES notation for N-[3-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]-5,6,7,8-tetrahydroquinolin-8-yl]methanesulfonamide?
The canonical SMILES for N-[3-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]-5,6,7,8-tetrahydroquinolin-8-yl]methanesulfonamide is CC(C)(c1ccc(-c2cnc3c(c2)CCCC3NS(C)(=O)=O)cc1)c1cc(Cl)c(OCCCl)c(C#N)c1.
What is the InChIKey of N-[3-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]-5,6,7,8-tetrahydroquinolin-8-yl]methanesulfonamide?
The InChIKey is GZVUNLOBFZSRQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29Cl2N3O3S/c1-28(2,23-14-20(16-31)27(24(30)15-23)36-12-11-29)22-9-7-18(8-10-22)21-13-19-5-4-6-25(26(19)32-17-21)33-37(3,34)35/h7-10,13-15,17,25,33H,4-6,11-12H2,1-3H3.
What are the key properties of N-[3-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]-5,6,7,8-tetrahydroquinolin-8-yl]methanesulfonamide?
N-[3-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]-5,6,7,8-tetrahydroquinolin-8-yl]methanesulfonamide has a molecular weight of 558.53 g/mol, XLogP of 6.14, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]-5,6,7,8-tetrahydroquinolin-8-yl]methanesulfonamide is sourced from PubChem (CID 166044658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).