N-[(2,4-dichlorophenyl)methyl]-1-(4-fluorophenyl)sulfonyl-1,6-diazaspiro[3.3]heptane-6-carboxamide

C19H18Cl2FN3O3S — CID 71554976

IUPACN-[(2,4-dichlorophenyl)methyl]-1-(4-fluorophenyl)sulfonyl-1,6-diazaspiro[3.3]heptane-6-carboxamide
SMILESO=C(NCc1ccc(Cl)cc1Cl)N1CC2(CCN2S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C19H18Cl2FN3O3S/c20-14-2-1-13(17(21)9-14)10-23-18(26)24-11-19(12-24)7-8-25(19)29(27,28)16-5-3-15(22)4-6-16/h1-6,9H,7-8,10-12H2,(H,23,26)
InChIKeyBRRRFYPWOKXSNY-UHFFFAOYSA-N
MW458.34 g/mol
LogP3.49
Rot. Bonds4

About N-[(2,4-dichlorophenyl)methyl]-1-(4-fluorophenyl)sulfonyl-1,6-diazaspiro[3.3]heptane-6-carboxamide

N-[(2,4-dichlorophenyl)methyl]-1-(4-fluorophenyl)sulfonyl-1,6-diazaspiro[3.3]heptane-6-carboxamide (PubChem CID 71554976) has the molecular formula C19H18Cl2FN3O3S and a molecular weight of 458.34 g/mol. Its IUPAC name is N-[(2,4-dichlorophenyl)methyl]-1-(4-fluorophenyl)sulfonyl-1,6-diazaspiro[3.3]heptane-6-carboxamide.

Molecular Properties

Compound NameN-[(2,4-dichlorophenyl)methyl]-1-(4-fluorophenyl)sulfonyl-1,6-diazaspiro[3.3]heptane-6-carboxamide
PubChem CID71554976
Molecular FormulaC19H18Cl2FN3O3S
Molecular Weight458.34 g/mol
Exact Mass457.04
IUPAC NameN-[(2,4-dichlorophenyl)methyl]-1-(4-fluorophenyl)sulfonyl-1,6-diazaspiro[3.3]heptane-6-carboxamide
SMILESO=C(NCc1ccc(Cl)cc1Cl)N1CC2(CCN2S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C19H18Cl2FN3O3S/c20-14-2-1-13(17(21)9-14)10-23-18(26)24-11-19(12-24)7-8-25(19)29(27,28)16-5-3-15(22)4-6-16/h1-6,9H,7-8,10-12H2,(H,23,26)
InChIKeyBRRRFYPWOKXSNY-UHFFFAOYSA-N
XLogP3.49
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.34
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1S,3R)-N-[(2,4-dichlorophenyl)methyl]-1,3-dihydroxy-7-azaspiro[3.5]nonane-7-carboxamide
CID 72912147
tert-butyl 1-(4-fluorophenyl)sulfonyl-1,6-diazaspiro[3.3]heptane-6-carboxylate
CID 86682348
N-[(2,4-dichlorophenyl)methyl]-4-(2-fluorophenyl)piperazine-1-carboxamide
CID 4987887
6-benzoyl-N-[(2,4-dichlorophenyl)methyl]-2,6-diazaspiro[3.3]heptane-2-carboxamide
CID 71554897
1-[(7S)-2-(4-chlorophenyl)sulfonyl-2-azaspiro[3.3]heptan-7-yl]-3-[(2,4-dichlorophenyl)methyl]urea
CID 71555125
N-[(2-fluorophenyl)methyl]-4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carboxamide
CID 27535125
(4S)-N-[(2,4-dichlorophenyl)methyl]-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidine-1-carboxamide
CID 72854525
(3R)-3-amino-N-[(2,4-dichlorophenyl)methyl]piperidine-1-carboxamide
CID 126422673
4-(3,4-dichlorophenyl)-N-[(2,4-dichlorophenyl)methyl]piperazine-1-carboxamide
CID 3782223
1-[(4-chloro-2-fluorophenyl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122010820
1-[(2-chloro-4-fluorophenyl)methyl]-3-[(2,4-dichlorophenyl)methyl]thiourea
CID 3574054
4-(2,5-dichlorophenyl)-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide
CID 113107693

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dichlorophenyl)methyl]-1-(4-fluorophenyl)sulfonyl-1,6-diazaspiro[3.3]heptane-6-carboxamide?
The IUPAC name of N-[(2,4-dichlorophenyl)methyl]-1-(4-fluorophenyl)sulfonyl-1,6-diazaspiro[3.3]heptane-6-carboxamide (CID 71554976) is N-[(2,4-dichlorophenyl)methyl]-1-(4-fluorophenyl)sulfonyl-1,6-diazaspiro[3.3]heptane-6-carboxamide.
What is the SMILES notation for N-[(2,4-dichlorophenyl)methyl]-1-(4-fluorophenyl)sulfonyl-1,6-diazaspiro[3.3]heptane-6-carboxamide?
The canonical SMILES for N-[(2,4-dichlorophenyl)methyl]-1-(4-fluorophenyl)sulfonyl-1,6-diazaspiro[3.3]heptane-6-carboxamide is O=C(NCc1ccc(Cl)cc1Cl)N1CC2(CCN2S(=O)(=O)c2ccc(F)cc2)C1.
What is the InChIKey of N-[(2,4-dichlorophenyl)methyl]-1-(4-fluorophenyl)sulfonyl-1,6-diazaspiro[3.3]heptane-6-carboxamide?
The InChIKey is BRRRFYPWOKXSNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2FN3O3S/c20-14-2-1-13(17(21)9-14)10-23-18(26)24-11-19(12-24)7-8-25(19)29(27,28)16-5-3-15(22)4-6-16/h1-6,9H,7-8,10-12H2,(H,23,26).
What are the key properties of N-[(2,4-dichlorophenyl)methyl]-1-(4-fluorophenyl)sulfonyl-1,6-diazaspiro[3.3]heptane-6-carboxamide?
N-[(2,4-dichlorophenyl)methyl]-1-(4-fluorophenyl)sulfonyl-1,6-diazaspiro[3.3]heptane-6-carboxamide has a molecular weight of 458.34 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dichlorophenyl)methyl]-1-(4-fluorophenyl)sulfonyl-1,6-diazaspiro[3.3]heptane-6-carboxamide is sourced from PubChem (CID 71554976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).