2-[(3,5-dichlorophenyl)sulfonyl-[5-[[4-(dimethylcarbamoyl)phenyl]methylcarbamoyl]naphthalen-1-yl]amino]hexanoic acid

C33H33Cl2N3O6S — CID 66908953

IUPAC2-[(3,5-dichlorophenyl)sulfonyl-[5-[[4-(dimethylcarbamoyl)phenyl]methylcarbamoyl]naphthalen-1-yl]amino]hexanoic acid
SMILESCCCCC(C(=O)O)N(c1cccc2c(C(=O)NCc3ccc(C(=O)N(C)C)cc3)cccc12)S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C33H33Cl2N3O6S/c1-4-5-11-30(33(41)42)38(45(43,44)25-18-23(34)17-24(35)19-25)29-12-7-8-26-27(29)9-6-10-28(26)31(39)36-20-21-13-15-22(16-14-21)32(40)37(2)3/h6-10,12-19,30H,4-5,11,20H2,1-3H3,(H,36,39)(H,41,42)
InChIKeyJGICZOQBABAFQB-UHFFFAOYSA-N
MW670.62 g/mol
LogP6.62
Rot. Bonds12

About 2-[(3,5-dichlorophenyl)sulfonyl-[5-[[4-(dimethylcarbamoyl)phenyl]methylcarbamoyl]naphthalen-1-yl]amino]hexanoic acid

2-[(3,5-dichlorophenyl)sulfonyl-[5-[[4-(dimethylcarbamoyl)phenyl]methylcarbamoyl]naphthalen-1-yl]amino]hexanoic acid (PubChem CID 66908953) has the molecular formula C33H33Cl2N3O6S and a molecular weight of 670.62 g/mol. Its IUPAC name is 2-[(3,5-dichlorophenyl)sulfonyl-[5-[[4-(dimethylcarbamoyl)phenyl]methylcarbamoyl]naphthalen-1-yl]amino]hexanoic acid.

Molecular Properties

Compound Name2-[(3,5-dichlorophenyl)sulfonyl-[5-[[4-(dimethylcarbamoyl)phenyl]methylcarbamoyl]naphthalen-1-yl]amino]hexanoic acid
PubChem CID66908953
Molecular FormulaC33H33Cl2N3O6S
Molecular Weight670.62 g/mol
Exact Mass669.15
IUPAC Name2-[(3,5-dichlorophenyl)sulfonyl-[5-[[4-(dimethylcarbamoyl)phenyl]methylcarbamoyl]naphthalen-1-yl]amino]hexanoic acid
SMILESCCCCC(C(=O)O)N(c1cccc2c(C(=O)NCc3ccc(C(=O)N(C)C)cc3)cccc12)S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C33H33Cl2N3O6S/c1-4-5-11-30(33(41)42)38(45(43,44)25-18-23(34)17-24(35)19-25)29-12-7-8-26-27(29)9-6-10-28(26)31(39)36-20-21-13-15-22(16-14-21)32(40)37(2)3/h6-10,12-19,30H,4-5,11,20H2,1-3H3,(H,36,39)(H,41,42)
InChIKeyJGICZOQBABAFQB-UHFFFAOYSA-N
XLogP6.62
TPSA124.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.62
LogP ≤ 56.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(3,5-dichlorophenyl)sulfonyl-[5-[[4-(dimethylcarbamoyl)phenyl]methylcarbamoyl]naphthalen-1-yl]amino]hexanoic acid with MolForge

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Related Compounds

2-[(3,5-dichlorophenyl)sulfonyl-[5-(pyridin-2-ylmethylcarbamoyl)naphthalen-1-yl]amino]hexanoic acid
CID 66908914
2-[(5-cyanonaphthalen-1-yl)-(3,5-dichlorophenyl)sulfonylamino]hexanoic acid
CID 66908919
2-[[5-[(4-chloropyridine-2-carbonyl)amino]naphthalen-1-yl]-(3,5-dichlorophenyl)sulfonylamino]hexanoic acid
CID 66991299
N-benzyl-5-[(3,5-dichlorophenyl)sulfonyl-(diethoxyphosphorylmethyl)amino]naphthalene-1-carboxamide
CID 59534066
butyl 2-[[5-[(3-carbamoylphenyl)methylcarbamoyl]naphthalen-1-yl]-(3,5-dichlorophenyl)sulfonylamino]acetate
CID 91287521
2-[(3,5-dichlorophenyl)sulfonyl-[5-(1-phenylethylcarbamoyl)naphthalen-2-yl]amino]hexanoic acid
CID 66908824
2-[(2-acetamidonaphthalen-1-yl)-(3,5-dichlorophenyl)sulfonylamino]hexanoic acid
CID 66991199
2-[(3,5-dichlorophenyl)sulfonyl-[5-[[3-(dimethylcarbamoyl)phenyl]methylcarbamoyl]naphthalen-2-yl]amino]acetic acid
CID 66992069
tert-butyl 2-[(3,5-dichlorophenyl)sulfanyl-[5-[[4-(dimethylcarbamoyl)phenyl]methylcarbamoyl]naphthalen-1-yl]amino]acetate
CID 143878847
tert-butyl 2-[[5-[(3-carbamoylphenyl)methylcarbamoyl]naphthalen-1-yl]-(3,5-dichlorophenyl)sulfonylamino]acetate
CID 70668263
2-[[5-[(4-carbamimidoylphenyl)methylcarbamoyl]naphthalen-2-yl]-(3,5-dichlorophenyl)sulfonylamino]acetic acid
CID 68972193
4-[[[2-(4-butylphenyl)acetyl]amino]methyl]-N,N-dimethylbenzamide
CID 46422120

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dichlorophenyl)sulfonyl-[5-[[4-(dimethylcarbamoyl)phenyl]methylcarbamoyl]naphthalen-1-yl]amino]hexanoic acid?
The IUPAC name of 2-[(3,5-dichlorophenyl)sulfonyl-[5-[[4-(dimethylcarbamoyl)phenyl]methylcarbamoyl]naphthalen-1-yl]amino]hexanoic acid (CID 66908953) is 2-[(3,5-dichlorophenyl)sulfonyl-[5-[[4-(dimethylcarbamoyl)phenyl]methylcarbamoyl]naphthalen-1-yl]amino]hexanoic acid.
What is the SMILES notation for 2-[(3,5-dichlorophenyl)sulfonyl-[5-[[4-(dimethylcarbamoyl)phenyl]methylcarbamoyl]naphthalen-1-yl]amino]hexanoic acid?
The canonical SMILES for 2-[(3,5-dichlorophenyl)sulfonyl-[5-[[4-(dimethylcarbamoyl)phenyl]methylcarbamoyl]naphthalen-1-yl]amino]hexanoic acid is CCCCC(C(=O)O)N(c1cccc2c(C(=O)NCc3ccc(C(=O)N(C)C)cc3)cccc12)S(=O)(=O)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of 2-[(3,5-dichlorophenyl)sulfonyl-[5-[[4-(dimethylcarbamoyl)phenyl]methylcarbamoyl]naphthalen-1-yl]amino]hexanoic acid?
The InChIKey is JGICZOQBABAFQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33Cl2N3O6S/c1-4-5-11-30(33(41)42)38(45(43,44)25-18-23(34)17-24(35)19-25)29-12-7-8-26-27(29)9-6-10-28(26)31(39)36-20-21-13-15-22(16-14-21)32(40)37(2)3/h6-10,12-19,30H,4-5,11,20H2,1-3H3,(H,36,39)(H,41,42).
What are the key properties of 2-[(3,5-dichlorophenyl)sulfonyl-[5-[[4-(dimethylcarbamoyl)phenyl]methylcarbamoyl]naphthalen-1-yl]amino]hexanoic acid?
2-[(3,5-dichlorophenyl)sulfonyl-[5-[[4-(dimethylcarbamoyl)phenyl]methylcarbamoyl]naphthalen-1-yl]amino]hexanoic acid has a molecular weight of 670.62 g/mol, XLogP of 6.62, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dichlorophenyl)sulfonyl-[5-[[4-(dimethylcarbamoyl)phenyl]methylcarbamoyl]naphthalen-1-yl]amino]hexanoic acid is sourced from PubChem (CID 66908953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).