N-[7-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]-3,4-dihydro-2H-chromen-3-yl]methanesulfonamide

C28H28Cl2N2O4S — CID 166044857

IUPACN-[7-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]-3,4-dihydro-2H-chromen-3-yl]methanesulfonamide
SMILESCC(C)(c1ccc(-c2ccc3c(c2)OCC(NS(C)(=O)=O)C3)cc1)c1cc(Cl)c(OCCCl)c(C#N)c1
InChIInChI=1S/C28H28Cl2N2O4S/c1-28(2,23-12-21(16-31)27(25(30)15-23)35-11-10-29)22-8-6-18(7-9-22)19-4-5-20-13-24(32-37(3,33)34)17-36-26(20)14-19/h4-9,12,14-15,24,32H,10-11,13,17H2,1-3H3
InChIKeyMAPABYSKDNQKRT-UHFFFAOYSA-N
MW559.52 g/mol
LogP5.67
Rot. Bonds8

About N-[7-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]-3,4-dihydro-2H-chromen-3-yl]methanesulfonamide

N-[7-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]-3,4-dihydro-2H-chromen-3-yl]methanesulfonamide (PubChem CID 166044857) has the molecular formula C28H28Cl2N2O4S and a molecular weight of 559.52 g/mol. Its IUPAC name is N-[7-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]-3,4-dihydro-2H-chromen-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[7-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]-3,4-dihydro-2H-chromen-3-yl]methanesulfonamide
PubChem CID166044857
Molecular FormulaC28H28Cl2N2O4S
Molecular Weight559.52 g/mol
Exact Mass558.11
IUPAC NameN-[7-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]-3,4-dihydro-2H-chromen-3-yl]methanesulfonamide
SMILESCC(C)(c1ccc(-c2ccc3c(c2)OCC(NS(C)(=O)=O)C3)cc1)c1cc(Cl)c(OCCCl)c(C#N)c1
InChIInChI=1S/C28H28Cl2N2O4S/c1-28(2,23-12-21(16-31)27(25(30)15-23)35-11-10-29)22-8-6-18(7-9-22)19-4-5-20-13-24(32-37(3,33)34)17-36-26(20)14-19/h4-9,12,14-15,24,32H,10-11,13,17H2,1-3H3
InChIKeyMAPABYSKDNQKRT-UHFFFAOYSA-N
XLogP5.67
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.52
LogP ≤ 55.67
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-[7-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]-3,4-dihydro-2H-chromen-3-yl]methanesulfonamide?
The IUPAC name of N-[7-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]-3,4-dihydro-2H-chromen-3-yl]methanesulfonamide (CID 166044857) is N-[7-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]-3,4-dihydro-2H-chromen-3-yl]methanesulfonamide.
What is the SMILES notation for N-[7-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]-3,4-dihydro-2H-chromen-3-yl]methanesulfonamide?
The canonical SMILES for N-[7-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]-3,4-dihydro-2H-chromen-3-yl]methanesulfonamide is CC(C)(c1ccc(-c2ccc3c(c2)OCC(NS(C)(=O)=O)C3)cc1)c1cc(Cl)c(OCCCl)c(C#N)c1.
What is the InChIKey of N-[7-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]-3,4-dihydro-2H-chromen-3-yl]methanesulfonamide?
The InChIKey is MAPABYSKDNQKRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28Cl2N2O4S/c1-28(2,23-12-21(16-31)27(25(30)15-23)35-11-10-29)22-8-6-18(7-9-22)19-4-5-20-13-24(32-37(3,33)34)17-36-26(20)14-19/h4-9,12,14-15,24,32H,10-11,13,17H2,1-3H3.
What are the key properties of N-[7-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]-3,4-dihydro-2H-chromen-3-yl]methanesulfonamide?
N-[7-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]-3,4-dihydro-2H-chromen-3-yl]methanesulfonamide has a molecular weight of 559.52 g/mol, XLogP of 5.67, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]-3,4-dihydro-2H-chromen-3-yl]methanesulfonamide is sourced from PubChem (CID 166044857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).