N-[3-[4-[2,5-bis[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]-5-[4-[4-(methanesulfonamido)-3,4-dihydro-2H-chromen-7-yl]phenyl]hexan-2-yl]phenyl]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]methanesulfonamide

C55H53Cl4N5O7S2 — CID 167231975

IUPACN-[3-[4-[2,5-bis[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]-5-[4-[4-(methanesulfonamido)-3,4-dihydro-2H-chromen-7-yl]phenyl]hexan-2-yl]phenyl]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]methanesulfonamide
SMILESCC(CCC(C)(c1ccc(-c2ccc3c(c2)OCCC3NS(C)(=O)=O)cc1)c1cc(Cl)c(OCCCl)c(C#N)c1)(c1ccc(-c2cnc3c(c2)CCC3NS(C)(=O)=O)cc1)c1cc(Cl)c(OCCCl)c(C#N)c1
InChIInChI=1S/C55H53Cl4N5O7S2/c1-54(43-26-38(31-60)52(46(58)29-43)70-23-20-56,41-11-5-34(6-12-41)36-9-15-45-48(63-72(3,65)66)17-22-69-50(45)28-36)18-19-55(2,44-27-39(32-61)53(47(59)30-44)71-24-21-57)42-13-7-35(8-14-42)40-25-37-10-16-49(51(37)62-33-40)64-73(4,67)68/h5-9,11-15,25-30,33,48-49,63-64H,10,16-24H2,1-4H3
InChIKeyXMTDPAYYSJGMQE-UHFFFAOYSA-N
MW1102.00 g/mol
LogP11.70
Rot. Bonds19

About N-[3-[4-[2,5-bis[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]-5-[4-[4-(methanesulfonamido)-3,4-dihydro-2H-chromen-7-yl]phenyl]hexan-2-yl]phenyl]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]methanesulfonamide

N-[3-[4-[2,5-bis[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]-5-[4-[4-(methanesulfonamido)-3,4-dihydro-2H-chromen-7-yl]phenyl]hexan-2-yl]phenyl]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]methanesulfonamide (PubChem CID 167231975) has the molecular formula C55H53Cl4N5O7S2 and a molecular weight of 1102.00 g/mol. Its IUPAC name is N-[3-[4-[2,5-bis[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]-5-[4-[4-(methanesulfonamido)-3,4-dihydro-2H-chromen-7-yl]phenyl]hexan-2-yl]phenyl]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[4-[2,5-bis[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]-5-[4-[4-(methanesulfonamido)-3,4-dihydro-2H-chromen-7-yl]phenyl]hexan-2-yl]phenyl]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]methanesulfonamide
PubChem CID167231975
Molecular FormulaC55H53Cl4N5O7S2
Molecular Weight1102.00 g/mol
Exact Mass1099.21
IUPAC NameN-[3-[4-[2,5-bis[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]-5-[4-[4-(methanesulfonamido)-3,4-dihydro-2H-chromen-7-yl]phenyl]hexan-2-yl]phenyl]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]methanesulfonamide
SMILESCC(CCC(C)(c1ccc(-c2ccc3c(c2)OCCC3NS(C)(=O)=O)cc1)c1cc(Cl)c(OCCCl)c(C#N)c1)(c1ccc(-c2cnc3c(c2)CCC3NS(C)(=O)=O)cc1)c1cc(Cl)c(OCCCl)c(C#N)c1
InChIInChI=1S/C55H53Cl4N5O7S2/c1-54(43-26-38(31-60)52(46(58)29-43)70-23-20-56,41-11-5-34(6-12-41)36-9-15-45-48(63-72(3,65)66)17-22-69-50(45)28-36)18-19-55(2,44-27-39(32-61)53(47(59)30-44)71-24-21-57)42-13-7-35(8-14-42)40-25-37-10-16-49(51(37)62-33-40)64-73(4,67)68/h5-9,11-15,25-30,33,48-49,63-64H,10,16-24H2,1-4H3
InChIKeyXMTDPAYYSJGMQE-UHFFFAOYSA-N
XLogP11.70
TPSA180.50 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001102.00
LogP ≤ 511.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-[3-[4-[2,5-bis[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]-5-[4-[4-(methanesulfonamido)-3,4-dihydro-2H-chromen-7-yl]phenyl]hexan-2-yl]phenyl]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[2,5-bis[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]-5-[4-[4-(methanesulfonamido)-3,4-dihydro-2H-chromen-7-yl]phenyl]hexan-2-yl]phenyl]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]methanesulfonamide?
The IUPAC name of N-[3-[4-[2,5-bis[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]-5-[4-[4-(methanesulfonamido)-3,4-dihydro-2H-chromen-7-yl]phenyl]hexan-2-yl]phenyl]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]methanesulfonamide (CID 167231975) is N-[3-[4-[2,5-bis[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]-5-[4-[4-(methanesulfonamido)-3,4-dihydro-2H-chromen-7-yl]phenyl]hexan-2-yl]phenyl]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]methanesulfonamide.
What is the SMILES notation for N-[3-[4-[2,5-bis[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]-5-[4-[4-(methanesulfonamido)-3,4-dihydro-2H-chromen-7-yl]phenyl]hexan-2-yl]phenyl]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]methanesulfonamide?
The canonical SMILES for N-[3-[4-[2,5-bis[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]-5-[4-[4-(methanesulfonamido)-3,4-dihydro-2H-chromen-7-yl]phenyl]hexan-2-yl]phenyl]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]methanesulfonamide is CC(CCC(C)(c1ccc(-c2ccc3c(c2)OCCC3NS(C)(=O)=O)cc1)c1cc(Cl)c(OCCCl)c(C#N)c1)(c1ccc(-c2cnc3c(c2)CCC3NS(C)(=O)=O)cc1)c1cc(Cl)c(OCCCl)c(C#N)c1.
What is the InChIKey of N-[3-[4-[2,5-bis[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]-5-[4-[4-(methanesulfonamido)-3,4-dihydro-2H-chromen-7-yl]phenyl]hexan-2-yl]phenyl]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]methanesulfonamide?
The InChIKey is XMTDPAYYSJGMQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H53Cl4N5O7S2/c1-54(43-26-38(31-60)52(46(58)29-43)70-23-20-56,41-11-5-34(6-12-41)36-9-15-45-48(63-72(3,65)66)17-22-69-50(45)28-36)18-19-55(2,44-27-39(32-61)53(47(59)30-44)71-24-21-57)42-13-7-35(8-14-42)40-25-37-10-16-49(51(37)62-33-40)64-73(4,67)68/h5-9,11-15,25-30,33,48-49,63-64H,10,16-24H2,1-4H3.
What are the key properties of N-[3-[4-[2,5-bis[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]-5-[4-[4-(methanesulfonamido)-3,4-dihydro-2H-chromen-7-yl]phenyl]hexan-2-yl]phenyl]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]methanesulfonamide?
N-[3-[4-[2,5-bis[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]-5-[4-[4-(methanesulfonamido)-3,4-dihydro-2H-chromen-7-yl]phenyl]hexan-2-yl]phenyl]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]methanesulfonamide has a molecular weight of 1102.00 g/mol, XLogP of 11.70, 19 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[2,5-bis[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]-5-[4-[4-(methanesulfonamido)-3,4-dihydro-2H-chromen-7-yl]phenyl]hexan-2-yl]phenyl]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]methanesulfonamide is sourced from PubChem (CID 167231975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).