N-[[3-(aminomethyl)phenyl]methyl]-1-(3,4-dichlorophenyl)sulfonyl-3-thiophen-2-ylsulfonylimidazolidine-2-carboxamide

C22H22Cl2N4O5S3 — CID 23799188

IUPACN-[[3-(aminomethyl)phenyl]methyl]-1-(3,4-dichlorophenyl)sulfonyl-3-thiophen-2-ylsulfonylimidazolidine-2-carboxamide
SMILESNCc1cccc(CNC(=O)C2N(S(=O)(=O)c3ccc(Cl)c(Cl)c3)CCN2S(=O)(=O)c2cccs2)c1
InChIInChI=1S/C22H22Cl2N4O5S3/c23-18-7-6-17(12-19(18)24)35(30,31)27-8-9-28(36(32,33)20-5-2-10-34-20)22(27)21(29)26-14-16-4-1-3-15(11-16)13-25/h1-7,10-12,22H,8-9,13-14,25H2,(H,26,29)
InChIKeyWAKPSONLFXSLIB-UHFFFAOYSA-N
MW589.55 g/mol
LogP2.85
Rot. Bonds8

About N-[[3-(aminomethyl)phenyl]methyl]-1-(3,4-dichlorophenyl)sulfonyl-3-thiophen-2-ylsulfonylimidazolidine-2-carboxamide

N-[[3-(aminomethyl)phenyl]methyl]-1-(3,4-dichlorophenyl)sulfonyl-3-thiophen-2-ylsulfonylimidazolidine-2-carboxamide (PubChem CID 23799188) has the molecular formula C22H22Cl2N4O5S3 and a molecular weight of 589.55 g/mol. Its IUPAC name is N-[[3-(aminomethyl)phenyl]methyl]-1-(3,4-dichlorophenyl)sulfonyl-3-thiophen-2-ylsulfonylimidazolidine-2-carboxamide.

Molecular Properties

Compound NameN-[[3-(aminomethyl)phenyl]methyl]-1-(3,4-dichlorophenyl)sulfonyl-3-thiophen-2-ylsulfonylimidazolidine-2-carboxamide
PubChem CID23799188
Molecular FormulaC22H22Cl2N4O5S3
Molecular Weight589.55 g/mol
Exact Mass588.01
IUPAC NameN-[[3-(aminomethyl)phenyl]methyl]-1-(3,4-dichlorophenyl)sulfonyl-3-thiophen-2-ylsulfonylimidazolidine-2-carboxamide
SMILESNCc1cccc(CNC(=O)C2N(S(=O)(=O)c3ccc(Cl)c(Cl)c3)CCN2S(=O)(=O)c2cccs2)c1
InChIInChI=1S/C22H22Cl2N4O5S3/c23-18-7-6-17(12-19(18)24)35(30,31)27-8-9-28(36(32,33)20-5-2-10-34-20)22(27)21(29)26-14-16-4-1-3-15(11-16)13-25/h1-7,10-12,22H,8-9,13-14,25H2,(H,26,29)
InChIKeyWAKPSONLFXSLIB-UHFFFAOYSA-N
XLogP2.85
TPSA129.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.55
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[3-(aminomethyl)phenyl]methyl]-1-(cyclohexanecarbonyl)-3-(3,4-dichlorophenyl)sulfonylimidazolidine-2-carboxamide
CID 23882981
(2S)-N-[(3-chlorophenyl)methyl]-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 95595336
N-[[3-(aminomethyl)phenyl]methyl]-1-(4-fluorophenyl)sulfonyl-3-(2-methoxyacetyl)imidazolidine-2-carboxamide
CID 23733168
N-(2-aminoethyl)-1-(2,4-dichlorobenzoyl)-3-thiophen-2-ylsulfonyl-1,3-diazinane-2-carboxamide
CID 23935618
2-N-[[3-(aminomethyl)phenyl]methyl]-3-N-(3,4-dichlorophenyl)-1-N-(3-fluorophenyl)imidazolidine-1,2,3-tricarboxamide
CID 23907719
2-N-(2-aminoethyl)-1-N-(3-chlorophenyl)-3-thiophen-2-ylsulfonyl-1,3-diazinane-1,2-dicarboxamide
CID 23847776
N-[(4-methylphenyl)methyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 4810492
phenyl 2-(2-aminoethylcarbamoyl)-3-thiophen-2-ylsulfonylimidazolidine-1-carboxylate
CID 23829360
3-[[1-(3,4-dichlorophenyl)sulfonyl-3-(thiophene-2-carbonyl)imidazolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid
CID 23965433
N-[(4-methylphenyl)methyl]-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 71684075
N-(1,3-thiazol-4-ylmethyl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 46385752
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 17429474

Frequently Asked Questions

What is the IUPAC name of N-[[3-(aminomethyl)phenyl]methyl]-1-(3,4-dichlorophenyl)sulfonyl-3-thiophen-2-ylsulfonylimidazolidine-2-carboxamide?
The IUPAC name of N-[[3-(aminomethyl)phenyl]methyl]-1-(3,4-dichlorophenyl)sulfonyl-3-thiophen-2-ylsulfonylimidazolidine-2-carboxamide (CID 23799188) is N-[[3-(aminomethyl)phenyl]methyl]-1-(3,4-dichlorophenyl)sulfonyl-3-thiophen-2-ylsulfonylimidazolidine-2-carboxamide.
What is the SMILES notation for N-[[3-(aminomethyl)phenyl]methyl]-1-(3,4-dichlorophenyl)sulfonyl-3-thiophen-2-ylsulfonylimidazolidine-2-carboxamide?
The canonical SMILES for N-[[3-(aminomethyl)phenyl]methyl]-1-(3,4-dichlorophenyl)sulfonyl-3-thiophen-2-ylsulfonylimidazolidine-2-carboxamide is NCc1cccc(CNC(=O)C2N(S(=O)(=O)c3ccc(Cl)c(Cl)c3)CCN2S(=O)(=O)c2cccs2)c1.
What is the InChIKey of N-[[3-(aminomethyl)phenyl]methyl]-1-(3,4-dichlorophenyl)sulfonyl-3-thiophen-2-ylsulfonylimidazolidine-2-carboxamide?
The InChIKey is WAKPSONLFXSLIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2N4O5S3/c23-18-7-6-17(12-19(18)24)35(30,31)27-8-9-28(36(32,33)20-5-2-10-34-20)22(27)21(29)26-14-16-4-1-3-15(11-16)13-25/h1-7,10-12,22H,8-9,13-14,25H2,(H,26,29).
What are the key properties of N-[[3-(aminomethyl)phenyl]methyl]-1-(3,4-dichlorophenyl)sulfonyl-3-thiophen-2-ylsulfonylimidazolidine-2-carboxamide?
N-[[3-(aminomethyl)phenyl]methyl]-1-(3,4-dichlorophenyl)sulfonyl-3-thiophen-2-ylsulfonylimidazolidine-2-carboxamide has a molecular weight of 589.55 g/mol, XLogP of 2.85, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(aminomethyl)phenyl]methyl]-1-(3,4-dichlorophenyl)sulfonyl-3-thiophen-2-ylsulfonylimidazolidine-2-carboxamide is sourced from PubChem (CID 23799188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).