N-benzyl-5-[(3,5-dichlorophenyl)sulfonyl-(diethoxyphosphorylmethyl)amino]naphthalene-1-carboxamide

C29H29Cl2N2O6PS — CID 59534066

IUPACN-benzyl-5-[(3,5-dichlorophenyl)sulfonyl-(diethoxyphosphorylmethyl)amino]naphthalene-1-carboxamide
SMILESCCOP(=O)(CN(c1cccc2c(C(=O)NCc3ccccc3)cccc12)S(=O)(=O)c1cc(Cl)cc(Cl)c1)OCC
InChIInChI=1S/C29H29Cl2N2O6PS/c1-3-38-40(35,39-4-2)20-33(41(36,37)24-17-22(30)16-23(31)18-24)28-15-9-12-25-26(28)13-8-14-27(25)29(34)32-19-21-10-6-5-7-11-21/h5-18H,3-4,19-20H2,1-2H3,(H,32,34)
InChIKeyJRYNMFRRUPYCPC-UHFFFAOYSA-N
MW635.51 g/mol
LogP7.50
Rot. Bonds12

About N-benzyl-5-[(3,5-dichlorophenyl)sulfonyl-(diethoxyphosphorylmethyl)amino]naphthalene-1-carboxamide

N-benzyl-5-[(3,5-dichlorophenyl)sulfonyl-(diethoxyphosphorylmethyl)amino]naphthalene-1-carboxamide (PubChem CID 59534066) has the molecular formula C29H29Cl2N2O6PS and a molecular weight of 635.51 g/mol. Its IUPAC name is N-benzyl-5-[(3,5-dichlorophenyl)sulfonyl-(diethoxyphosphorylmethyl)amino]naphthalene-1-carboxamide.

Molecular Properties

Compound NameN-benzyl-5-[(3,5-dichlorophenyl)sulfonyl-(diethoxyphosphorylmethyl)amino]naphthalene-1-carboxamide
PubChem CID59534066
Molecular FormulaC29H29Cl2N2O6PS
Molecular Weight635.51 g/mol
Exact Mass634.09
IUPAC NameN-benzyl-5-[(3,5-dichlorophenyl)sulfonyl-(diethoxyphosphorylmethyl)amino]naphthalene-1-carboxamide
SMILESCCOP(=O)(CN(c1cccc2c(C(=O)NCc3ccccc3)cccc12)S(=O)(=O)c1cc(Cl)cc(Cl)c1)OCC
InChIInChI=1S/C29H29Cl2N2O6PS/c1-3-38-40(35,39-4-2)20-33(41(36,37)24-17-22(30)16-23(31)18-24)28-15-9-12-25-26(28)13-8-14-27(25)29(34)32-19-21-10-6-5-7-11-21/h5-18H,3-4,19-20H2,1-2H3,(H,32,34)
InChIKeyJRYNMFRRUPYCPC-UHFFFAOYSA-N
XLogP7.50
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.51
LogP ≤ 57.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

butyl 2-[[5-[(3-carbamoylphenyl)methylcarbamoyl]naphthalen-1-yl]-(3,5-dichlorophenyl)sulfonylamino]acetate
CID 91287521
tert-butyl 2-[[5-[(3-carbamoylphenyl)methylcarbamoyl]naphthalen-1-yl]-(3,5-dichlorophenyl)sulfonylamino]acetate
CID 70668263
2-[(3,5-dichlorophenyl)sulfonyl-[5-[[4-(dimethylcarbamoyl)phenyl]methylcarbamoyl]naphthalen-1-yl]amino]hexanoic acid
CID 66908953
2-[(3,5-dichlorophenyl)sulfonyl-[5-(pyridin-2-ylmethylcarbamoyl)naphthalen-1-yl]amino]hexanoic acid
CID 66908914
2-[[5-(benzylcarbamoyl)naphthalen-1-yl]-(3,5-dichlorophenyl)sulfanylamino]acetic acid
CID 143878796
N-benzyl-1-[(3,5-dichlorophenyl)sulfonylamino]naphthalene-2-carboxamide
CID 59534043
2-[(3,5-dichlorophenyl)sulfonyl-[5-[[3-(dimethylcarbamoyl)phenyl]methylcarbamoyl]naphthalen-2-yl]amino]acetic acid
CID 66992069
3-benzyl-1-(diethoxyphosphorylmethyl)-1-methylurea
CID 10781532
2-[[5-[(4-carbamimidoylphenyl)methylcarbamoyl]naphthalen-2-yl]-(3,5-dichlorophenyl)sulfonylamino]acetic acid
CID 68972193
5-[(3,5-dichlorophenyl)sulfonylamino]-N-[(3-methoxyphenyl)methyl]naphthalene-1-carboxamide
CID 66908825
N-benzyl-2-chloro-5-(diethylsulfamoyl)benzamide
CID 1121797
2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[(3-ethoxyphenyl)methyl]benzamide
CID 99940224

Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-[(3,5-dichlorophenyl)sulfonyl-(diethoxyphosphorylmethyl)amino]naphthalene-1-carboxamide?
The IUPAC name of N-benzyl-5-[(3,5-dichlorophenyl)sulfonyl-(diethoxyphosphorylmethyl)amino]naphthalene-1-carboxamide (CID 59534066) is N-benzyl-5-[(3,5-dichlorophenyl)sulfonyl-(diethoxyphosphorylmethyl)amino]naphthalene-1-carboxamide.
What is the SMILES notation for N-benzyl-5-[(3,5-dichlorophenyl)sulfonyl-(diethoxyphosphorylmethyl)amino]naphthalene-1-carboxamide?
The canonical SMILES for N-benzyl-5-[(3,5-dichlorophenyl)sulfonyl-(diethoxyphosphorylmethyl)amino]naphthalene-1-carboxamide is CCOP(=O)(CN(c1cccc2c(C(=O)NCc3ccccc3)cccc12)S(=O)(=O)c1cc(Cl)cc(Cl)c1)OCC.
What is the InChIKey of N-benzyl-5-[(3,5-dichlorophenyl)sulfonyl-(diethoxyphosphorylmethyl)amino]naphthalene-1-carboxamide?
The InChIKey is JRYNMFRRUPYCPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29Cl2N2O6PS/c1-3-38-40(35,39-4-2)20-33(41(36,37)24-17-22(30)16-23(31)18-24)28-15-9-12-25-26(28)13-8-14-27(25)29(34)32-19-21-10-6-5-7-11-21/h5-18H,3-4,19-20H2,1-2H3,(H,32,34).
What are the key properties of N-benzyl-5-[(3,5-dichlorophenyl)sulfonyl-(diethoxyphosphorylmethyl)amino]naphthalene-1-carboxamide?
N-benzyl-5-[(3,5-dichlorophenyl)sulfonyl-(diethoxyphosphorylmethyl)amino]naphthalene-1-carboxamide has a molecular weight of 635.51 g/mol, XLogP of 7.50, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-[(3,5-dichlorophenyl)sulfonyl-(diethoxyphosphorylmethyl)amino]naphthalene-1-carboxamide is sourced from PubChem (CID 59534066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).