4-chloro-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-3-morpholin-4-ylsulfonylbenzamide

C20H21Cl2FN2O4S2 — CID 126335825

IUPAC4-chloro-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-3-morpholin-4-ylsulfonylbenzamide
SMILESO=C(NCCSCc1c(F)cccc1Cl)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C20H21Cl2FN2O4S2/c21-16-2-1-3-18(23)15(16)13-30-11-6-24-20(26)14-4-5-17(22)19(12-14)31(27,28)25-7-9-29-10-8-25/h1-5,12H,6-11,13H2,(H,24,26)
InChIKeyHLSMMBLCBVGFMC-UHFFFAOYSA-N
MW507.44 g/mol
LogP3.82
Rot. Bonds8

About 4-chloro-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-3-morpholin-4-ylsulfonylbenzamide

4-chloro-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-3-morpholin-4-ylsulfonylbenzamide (PubChem CID 126335825) has the molecular formula C20H21Cl2FN2O4S2 and a molecular weight of 507.44 g/mol. Its IUPAC name is 4-chloro-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-3-morpholin-4-ylsulfonylbenzamide.

Molecular Properties

Compound Name4-chloro-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-3-morpholin-4-ylsulfonylbenzamide
PubChem CID126335825
Molecular FormulaC20H21Cl2FN2O4S2
Molecular Weight507.44 g/mol
Exact Mass506.03
IUPAC Name4-chloro-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-3-morpholin-4-ylsulfonylbenzamide
SMILESO=C(NCCSCc1c(F)cccc1Cl)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C20H21Cl2FN2O4S2/c21-16-2-1-3-18(23)15(16)13-30-11-6-24-20(26)14-4-5-17(22)19(12-14)31(27,28)25-7-9-29-10-8-25/h1-5,12H,6-11,13H2,(H,24,26)
InChIKeyHLSMMBLCBVGFMC-UHFFFAOYSA-N
XLogP3.82
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.44
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-4-(piperidin-1-ylsulfonylmethyl)benzamide
CID 43910248
4-chloro-N-(2-morpholin-4-ium-4-ylethyl)-3-morpholin-4-ylsulfonylbenzamide
CID 7150357
4-(benzenesulfonamido)-3-chloro-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]benzamide
CID 46763529
4-chloro-3-(4-methylpiperazin-1-yl)sulfonyl-N-(2-morpholin-4-ylethyl)benzamide
CID 99969256
3-(azepan-1-ylsulfonyl)-4-chloro-N-[2-(2-fluorophenyl)ethyl]benzamide
CID 30873246
N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-4-nitrobenzamide
CID 2177989
4-chloro-N-(2,5-difluorophenyl)-3-morpholin-4-ylsulfonylbenzamide
CID 26681560
N-[2-(2-chlorophenyl)ethyl]-4-morpholin-4-yl-3-morpholin-4-ylsulfonylbenzamide
CID 46349202
N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]cyclopropanecarboxamide
CID 100610014
4-chloro-N-[2-(4-chlorophenyl)ethyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 92532196
N-[[1-(2,6-difluorophenyl)cyclopentyl]methyl]-4-methyl-3-morpholin-4-ylsulfonylbenzamide
CID 60610870
(3S)-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-1-[(3,4-dichlorophenyl)methylsulfonyl]piperidine-3-carboxamide
CID 98054719

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-3-morpholin-4-ylsulfonylbenzamide?
The IUPAC name of 4-chloro-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-3-morpholin-4-ylsulfonylbenzamide (CID 126335825) is 4-chloro-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-3-morpholin-4-ylsulfonylbenzamide.
What is the SMILES notation for 4-chloro-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-3-morpholin-4-ylsulfonylbenzamide?
The canonical SMILES for 4-chloro-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-3-morpholin-4-ylsulfonylbenzamide is O=C(NCCSCc1c(F)cccc1Cl)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1.
What is the InChIKey of 4-chloro-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-3-morpholin-4-ylsulfonylbenzamide?
The InChIKey is HLSMMBLCBVGFMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2FN2O4S2/c21-16-2-1-3-18(23)15(16)13-30-11-6-24-20(26)14-4-5-17(22)19(12-14)31(27,28)25-7-9-29-10-8-25/h1-5,12H,6-11,13H2,(H,24,26).
What are the key properties of 4-chloro-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-3-morpholin-4-ylsulfonylbenzamide?
4-chloro-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-3-morpholin-4-ylsulfonylbenzamide has a molecular weight of 507.44 g/mol, XLogP of 3.82, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-3-morpholin-4-ylsulfonylbenzamide is sourced from PubChem (CID 126335825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).