N-[5-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethylamino]pentyl]propane-2-sulfonamide

C17H28ClFN2O2S2 — CID 70939394

IUPACN-[5-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethylamino]pentyl]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)NCCCCCNCCSCc1c(F)cccc1Cl
InChIInChI=1S/C17H28ClFN2O2S2/c1-14(2)25(22,23)21-10-5-3-4-9-20-11-12-24-13-15-16(18)7-6-8-17(15)19/h6-8,14,20-21H,3-5,9-13H2,1-2H3
InChIKeyYQBUTTIZZYXDBE-UHFFFAOYSA-N
MW411.01 g/mol
LogP3.80
Rot. Bonds13

About N-[5-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethylamino]pentyl]propane-2-sulfonamide

N-[5-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethylamino]pentyl]propane-2-sulfonamide (PubChem CID 70939394) has the molecular formula C17H28ClFN2O2S2 and a molecular weight of 411.01 g/mol. Its IUPAC name is N-[5-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethylamino]pentyl]propane-2-sulfonamide.

Molecular Properties

Compound NameN-[5-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethylamino]pentyl]propane-2-sulfonamide
PubChem CID70939394
Molecular FormulaC17H28ClFN2O2S2
Molecular Weight411.01 g/mol
Exact Mass410.13
IUPAC NameN-[5-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethylamino]pentyl]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)NCCCCCNCCSCc1c(F)cccc1Cl
InChIInChI=1S/C17H28ClFN2O2S2/c1-14(2)25(22,23)21-10-5-3-4-9-20-11-12-24-13-15-16(18)7-6-8-17(15)19/h6-8,14,20-21H,3-5,9-13H2,1-2H3
InChIKeyYQBUTTIZZYXDBE-UHFFFAOYSA-N
XLogP3.80
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.01
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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N-[3-[(2-chloro-6-fluorophenyl)methylamino]propyl]methanesulfonamide
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1-chloro-3-fluoro-2-(2-propan-2-yloxyethylsulfanylmethyl)benzene
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N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]cyclopropanecarboxamide
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N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-phenylacetamide
CID 3486493
N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-(2-fluorophenyl)acetamide
CID 100635401
N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetamide
CID 126034297
9-tert-butylsulfonyl-1-[(2-chloro-6-fluorophenyl)methylsulfanyl]nonan-4-one
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1-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-3-(2-fluorophenyl)thiourea
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Frequently Asked Questions

What is the IUPAC name of N-[5-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethylamino]pentyl]propane-2-sulfonamide?
The IUPAC name of N-[5-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethylamino]pentyl]propane-2-sulfonamide (CID 70939394) is N-[5-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethylamino]pentyl]propane-2-sulfonamide.
What is the SMILES notation for N-[5-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethylamino]pentyl]propane-2-sulfonamide?
The canonical SMILES for N-[5-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethylamino]pentyl]propane-2-sulfonamide is CC(C)S(=O)(=O)NCCCCCNCCSCc1c(F)cccc1Cl.
What is the InChIKey of N-[5-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethylamino]pentyl]propane-2-sulfonamide?
The InChIKey is YQBUTTIZZYXDBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28ClFN2O2S2/c1-14(2)25(22,23)21-10-5-3-4-9-20-11-12-24-13-15-16(18)7-6-8-17(15)19/h6-8,14,20-21H,3-5,9-13H2,1-2H3.
What are the key properties of N-[5-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethylamino]pentyl]propane-2-sulfonamide?
N-[5-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethylamino]pentyl]propane-2-sulfonamide has a molecular weight of 411.01 g/mol, XLogP of 3.80, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethylamino]pentyl]propane-2-sulfonamide is sourced from PubChem (CID 70939394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).