butyl 2-[[5-[(3-carbamoylphenyl)methylcarbamoyl]naphthalen-1-yl]-(3,5-dichlorophenyl)sulfonylamino]acetate

C31H29Cl2N3O6S — CID 91287521

IUPACbutyl 2-[[5-[(3-carbamoylphenyl)methylcarbamoyl]naphthalen-1-yl]-(3,5-dichlorophenyl)sulfonylamino]acetate
SMILESCCCCOC(=O)CN(c1cccc2c(C(=O)NCc3cccc(C(N)=O)c3)cccc12)S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C31H29Cl2N3O6S/c1-2-3-13-42-29(37)19-36(43(40,41)24-16-22(32)15-23(33)17-24)28-12-6-9-25-26(28)10-5-11-27(25)31(39)35-18-20-7-4-8-21(14-20)30(34)38/h4-12,14-17H,2-3,13,18-19H2,1H3,(H2,34,38)(H,35,39)
InChIKeyWNQUBMSPOSQGFN-UHFFFAOYSA-N
MW642.56 g/mol
LogP5.71
Rot. Bonds12

About butyl 2-[[5-[(3-carbamoylphenyl)methylcarbamoyl]naphthalen-1-yl]-(3,5-dichlorophenyl)sulfonylamino]acetate

butyl 2-[[5-[(3-carbamoylphenyl)methylcarbamoyl]naphthalen-1-yl]-(3,5-dichlorophenyl)sulfonylamino]acetate (PubChem CID 91287521) has the molecular formula C31H29Cl2N3O6S and a molecular weight of 642.56 g/mol. Its IUPAC name is butyl 2-[[5-[(3-carbamoylphenyl)methylcarbamoyl]naphthalen-1-yl]-(3,5-dichlorophenyl)sulfonylamino]acetate.

Molecular Properties

Compound Namebutyl 2-[[5-[(3-carbamoylphenyl)methylcarbamoyl]naphthalen-1-yl]-(3,5-dichlorophenyl)sulfonylamino]acetate
PubChem CID91287521
Molecular FormulaC31H29Cl2N3O6S
Molecular Weight642.56 g/mol
Exact Mass641.12
IUPAC Namebutyl 2-[[5-[(3-carbamoylphenyl)methylcarbamoyl]naphthalen-1-yl]-(3,5-dichlorophenyl)sulfonylamino]acetate
SMILESCCCCOC(=O)CN(c1cccc2c(C(=O)NCc3cccc(C(N)=O)c3)cccc12)S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C31H29Cl2N3O6S/c1-2-3-13-42-29(37)19-36(43(40,41)24-16-22(32)15-23(33)17-24)28-12-6-9-25-26(28)10-5-11-27(25)31(39)35-18-20-7-4-8-21(14-20)30(34)38/h4-12,14-17H,2-3,13,18-19H2,1H3,(H2,34,38)(H,35,39)
InChIKeyWNQUBMSPOSQGFN-UHFFFAOYSA-N
XLogP5.71
TPSA135.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.56
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[[5-[(3-carbamoylphenyl)methylcarbamoyl]naphthalen-1-yl]-(3,5-dichlorophenyl)sulfonylamino]acetate
CID 70668263
butyl 2-[(3,5-dichlorophenyl)sulfonyl-[5-(pyridin-3-ylmethylcarbamoyl)naphthalen-2-yl]amino]acetate
CID 90851206
N-benzyl-5-[(3,5-dichlorophenyl)sulfonyl-(diethoxyphosphorylmethyl)amino]naphthalene-1-carboxamide
CID 59534066
butyl 2-[[5-(2-chloropyrimidin-4-yl)naphthalen-1-yl]-(3,5-dichlorophenyl)sulfonylamino]acetate
CID 123968515
2-[(3,5-dichlorophenyl)sulfonyl-[5-[[4-(dimethylcarbamoyl)phenyl]methylcarbamoyl]naphthalen-1-yl]amino]hexanoic acid
CID 66908953
butyl 2-[(3,5-dichlorophenyl)sulfonyl-[3-(methylcarbamoyl)-1-benzothiophen-6-yl]amino]acetate
CID 91011559
2-[(3,5-dichlorophenyl)sulfonyl-[5-[[3-(dimethylcarbamoyl)phenyl]methylcarbamoyl]naphthalen-2-yl]amino]acetic acid
CID 66992069
butyl 2-[[7-(benzylcarbamoylamino)naphthalen-2-yl]-(3,5-dichlorophenyl)sulfonylamino]acetate
CID 123818666
3-[[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]methyl]benzamide
CID 58009436
tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[5-[3-(4-methoxyphenyl)propanoyl]naphthalen-1-yl]amino]acetate
CID 58496834
2-[(3,5-dichlorophenyl)sulfonyl-[5-(pyridin-2-ylmethylcarbamoyl)naphthalen-1-yl]amino]hexanoic acid
CID 66908914
tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[5-(3-pyridin-3-ylpropanoyl)naphthalen-1-yl]amino]acetate
CID 58497016

Frequently Asked Questions

What is the IUPAC name of butyl 2-[[5-[(3-carbamoylphenyl)methylcarbamoyl]naphthalen-1-yl]-(3,5-dichlorophenyl)sulfonylamino]acetate?
The IUPAC name of butyl 2-[[5-[(3-carbamoylphenyl)methylcarbamoyl]naphthalen-1-yl]-(3,5-dichlorophenyl)sulfonylamino]acetate (CID 91287521) is butyl 2-[[5-[(3-carbamoylphenyl)methylcarbamoyl]naphthalen-1-yl]-(3,5-dichlorophenyl)sulfonylamino]acetate.
What is the SMILES notation for butyl 2-[[5-[(3-carbamoylphenyl)methylcarbamoyl]naphthalen-1-yl]-(3,5-dichlorophenyl)sulfonylamino]acetate?
The canonical SMILES for butyl 2-[[5-[(3-carbamoylphenyl)methylcarbamoyl]naphthalen-1-yl]-(3,5-dichlorophenyl)sulfonylamino]acetate is CCCCOC(=O)CN(c1cccc2c(C(=O)NCc3cccc(C(N)=O)c3)cccc12)S(=O)(=O)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of butyl 2-[[5-[(3-carbamoylphenyl)methylcarbamoyl]naphthalen-1-yl]-(3,5-dichlorophenyl)sulfonylamino]acetate?
The InChIKey is WNQUBMSPOSQGFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29Cl2N3O6S/c1-2-3-13-42-29(37)19-36(43(40,41)24-16-22(32)15-23(33)17-24)28-12-6-9-25-26(28)10-5-11-27(25)31(39)35-18-20-7-4-8-21(14-20)30(34)38/h4-12,14-17H,2-3,13,18-19H2,1H3,(H2,34,38)(H,35,39).
What are the key properties of butyl 2-[[5-[(3-carbamoylphenyl)methylcarbamoyl]naphthalen-1-yl]-(3,5-dichlorophenyl)sulfonylamino]acetate?
butyl 2-[[5-[(3-carbamoylphenyl)methylcarbamoyl]naphthalen-1-yl]-(3,5-dichlorophenyl)sulfonylamino]acetate has a molecular weight of 642.56 g/mol, XLogP of 5.71, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[[5-[(3-carbamoylphenyl)methylcarbamoyl]naphthalen-1-yl]-(3,5-dichlorophenyl)sulfonylamino]acetate is sourced from PubChem (CID 91287521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).