N-[3-[4-[2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propan-2-yl]anilino]-2-oxopropyl]methanesulfonamide

C22H27Cl3N2O4S — CID 151308740

IUPACN-[3-[4-[2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propan-2-yl]anilino]-2-oxopropyl]methanesulfonamide
SMILESCC(C)(c1ccc(NCC(=O)CNS(C)(=O)=O)cc1)c1cc(Cl)c(OCCCCl)c(Cl)c1
InChIInChI=1S/C22H27Cl3N2O4S/c1-22(2,16-11-19(24)21(20(25)12-16)31-10-4-9-23)15-5-7-17(8-6-15)26-13-18(28)14-27-32(3,29)30/h5-8,11-12,26-27H,4,9-10,13-14H2,1-3H3
InChIKeyODZCIZFMXMWYET-UHFFFAOYSA-N
MW521.89 g/mol
LogP4.86
Rot. Bonds12

About N-[3-[4-[2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propan-2-yl]anilino]-2-oxopropyl]methanesulfonamide

N-[3-[4-[2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propan-2-yl]anilino]-2-oxopropyl]methanesulfonamide (PubChem CID 151308740) has the molecular formula C22H27Cl3N2O4S and a molecular weight of 521.89 g/mol. Its IUPAC name is N-[3-[4-[2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propan-2-yl]anilino]-2-oxopropyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[4-[2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propan-2-yl]anilino]-2-oxopropyl]methanesulfonamide
PubChem CID151308740
Molecular FormulaC22H27Cl3N2O4S
Molecular Weight521.89 g/mol
Exact Mass520.08
IUPAC NameN-[3-[4-[2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propan-2-yl]anilino]-2-oxopropyl]methanesulfonamide
SMILESCC(C)(c1ccc(NCC(=O)CNS(C)(=O)=O)cc1)c1cc(Cl)c(OCCCCl)c(Cl)c1
InChIInChI=1S/C22H27Cl3N2O4S/c1-22(2,16-11-19(24)21(20(25)12-16)31-10-4-9-23)15-5-7-17(8-6-15)26-13-18(28)14-27-32(3,29)30/h5-8,11-12,26-27H,4,9-10,13-14H2,1-3H3
InChIKeyODZCIZFMXMWYET-UHFFFAOYSA-N
XLogP4.86
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.89
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propan-2-yl]anilino]-2-oxopropyl]methanesulfonamide?
The IUPAC name of N-[3-[4-[2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propan-2-yl]anilino]-2-oxopropyl]methanesulfonamide (CID 151308740) is N-[3-[4-[2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propan-2-yl]anilino]-2-oxopropyl]methanesulfonamide.
What is the SMILES notation for N-[3-[4-[2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propan-2-yl]anilino]-2-oxopropyl]methanesulfonamide?
The canonical SMILES for N-[3-[4-[2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propan-2-yl]anilino]-2-oxopropyl]methanesulfonamide is CC(C)(c1ccc(NCC(=O)CNS(C)(=O)=O)cc1)c1cc(Cl)c(OCCCCl)c(Cl)c1.
What is the InChIKey of N-[3-[4-[2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propan-2-yl]anilino]-2-oxopropyl]methanesulfonamide?
The InChIKey is ODZCIZFMXMWYET-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27Cl3N2O4S/c1-22(2,16-11-19(24)21(20(25)12-16)31-10-4-9-23)15-5-7-17(8-6-15)26-13-18(28)14-27-32(3,29)30/h5-8,11-12,26-27H,4,9-10,13-14H2,1-3H3.
What are the key properties of N-[3-[4-[2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propan-2-yl]anilino]-2-oxopropyl]methanesulfonamide?
N-[3-[4-[2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propan-2-yl]anilino]-2-oxopropyl]methanesulfonamide has a molecular weight of 521.89 g/mol, XLogP of 4.86, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propan-2-yl]anilino]-2-oxopropyl]methanesulfonamide is sourced from PubChem (CID 151308740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).