2-(dimethylamino)-N-[2-[3-[[5-[3-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]sulfonylamino]anilino]ethyl]benzamide

C33H37N5O5S — CID 122192250

IUPAC2-(dimethylamino)-N-[2-[3-[[5-[3-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]sulfonylamino]anilino]ethyl]benzamide
SMILESCOc1ccc(-c2cccc(C(=O)N(C)C)c2)cc1S(=O)(=O)Nc1cccc(NCCNC(=O)c2ccccc2N(C)C)c1
InChIInChI=1S/C33H37N5O5S/c1-37(2)29-15-7-6-14-28(29)32(39)35-19-18-34-26-12-9-13-27(22-26)36-44(41,42)31-21-24(16-17-30(31)43-5)23-10-8-11-25(20-23)33(40)38(3)4/h6-17,20-22,34,36H,18-19H2,1-5H3,(H,35,39)
InChIKeyBXJSAMKIFDDLGI-UHFFFAOYSA-N
MW615.76 g/mol
LogP4.77
Rot. Bonds12

About 2-(dimethylamino)-N-[2-[3-[[5-[3-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]sulfonylamino]anilino]ethyl]benzamide

2-(dimethylamino)-N-[2-[3-[[5-[3-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]sulfonylamino]anilino]ethyl]benzamide (PubChem CID 122192250) has the molecular formula C33H37N5O5S and a molecular weight of 615.76 g/mol. Its IUPAC name is 2-(dimethylamino)-N-[2-[3-[[5-[3-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]sulfonylamino]anilino]ethyl]benzamide.

Molecular Properties

Compound Name2-(dimethylamino)-N-[2-[3-[[5-[3-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]sulfonylamino]anilino]ethyl]benzamide
PubChem CID122192250
Molecular FormulaC33H37N5O5S
Molecular Weight615.76 g/mol
Exact Mass615.25
IUPAC Name2-(dimethylamino)-N-[2-[3-[[5-[3-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]sulfonylamino]anilino]ethyl]benzamide
SMILESCOc1ccc(-c2cccc(C(=O)N(C)C)c2)cc1S(=O)(=O)Nc1cccc(NCCNC(=O)c2ccccc2N(C)C)c1
InChIInChI=1S/C33H37N5O5S/c1-37(2)29-15-7-6-14-28(29)32(39)35-19-18-34-26-12-9-13-27(22-26)36-44(41,42)31-21-24(16-17-30(31)43-5)23-10-8-11-25(20-23)33(40)38(3)4/h6-17,20-22,34,36H,18-19H2,1-5H3,(H,35,39)
InChIKeyBXJSAMKIFDDLGI-UHFFFAOYSA-N
XLogP4.77
TPSA120.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.76
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Nag 26
CID 91810287
3-[[5-[3-[(2-Benzamidoacetyl)amino]phenyl]-2-methoxyphenyl]sulfonylamino]-3-phenylpropanoic acid
CID 21982386
2-methoxy-N-[2-[3-[[2-methoxy-5-(3-methoxyphenyl)phenyl]sulfonylamino]anilino]ethyl]benzamide
CID 122191820
2-methoxy-N-[2-[3-[[2-methoxy-5-[3-(methylcarbamoyl)phenyl]phenyl]sulfonylamino]anilino]ethyl]benzamide
CID 122191822
N-[2-[3-[[5-[3-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]sulfonylamino]anilino]ethyl]-2-methoxybenzamide
CID 122191823
N-[2-[3-[[5-[3-(azetidine-1-carbonyl)phenyl]-2-methoxyphenyl]sulfonylamino]anilino]ethyl]-2-methoxybenzamide
CID 122191824
3-[4-methoxy-3-[[3-[2-[(3-methoxybenzoyl)amino]ethylamino]phenyl]sulfamoyl]phenyl]-N,N-dimethylbenzamide
CID 122191829
N-[2-[3-[[5-[3-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]sulfonylamino]anilino]ethyl]-2-methylbenzamide
CID 122192246
2-chloro-N-[2-[3-[[5-[3-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]sulfonylamino]anilino]ethyl]benzamide
CID 122192247
(S)-N-(1-((5-(N-(tert-Butyl)sulfamoyl)naphthalen-1-yl)amino)-3-(4-methoxyphenyl)-1-oxopropan-2-yl)benzamide
CID 146013921
3-[4-methoxy-3-[[8-[methyl(3-phenylpropanoyl)amino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfamoyl]phenyl]-N,N-dimethylbenzamide
CID 156717592
3-[4-methoxy-3-[[8-[methyl(phenylcarbamoyl)amino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfamoyl]phenyl]-N,N-dimethylbenzamide
CID 156717594

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-N-[2-[3-[[5-[3-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]sulfonylamino]anilino]ethyl]benzamide?
The IUPAC name of 2-(dimethylamino)-N-[2-[3-[[5-[3-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]sulfonylamino]anilino]ethyl]benzamide (CID 122192250) is 2-(dimethylamino)-N-[2-[3-[[5-[3-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]sulfonylamino]anilino]ethyl]benzamide.
What is the SMILES notation for 2-(dimethylamino)-N-[2-[3-[[5-[3-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]sulfonylamino]anilino]ethyl]benzamide?
The canonical SMILES for 2-(dimethylamino)-N-[2-[3-[[5-[3-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]sulfonylamino]anilino]ethyl]benzamide is COc1ccc(-c2cccc(C(=O)N(C)C)c2)cc1S(=O)(=O)Nc1cccc(NCCNC(=O)c2ccccc2N(C)C)c1.
What is the InChIKey of 2-(dimethylamino)-N-[2-[3-[[5-[3-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]sulfonylamino]anilino]ethyl]benzamide?
The InChIKey is BXJSAMKIFDDLGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N5O5S/c1-37(2)29-15-7-6-14-28(29)32(39)35-19-18-34-26-12-9-13-27(22-26)36-44(41,42)31-21-24(16-17-30(31)43-5)23-10-8-11-25(20-23)33(40)38(3)4/h6-17,20-22,34,36H,18-19H2,1-5H3,(H,35,39).
What are the key properties of 2-(dimethylamino)-N-[2-[3-[[5-[3-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]sulfonylamino]anilino]ethyl]benzamide?
2-(dimethylamino)-N-[2-[3-[[5-[3-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]sulfonylamino]anilino]ethyl]benzamide has a molecular weight of 615.76 g/mol, XLogP of 4.77, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-N-[2-[3-[[5-[3-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]sulfonylamino]anilino]ethyl]benzamide is sourced from PubChem (CID 122192250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).