5-chloro-2-(hydroxymethyl)-N-[2-[4-(methylsulfamoyl)phenyl]ethyl]benzamide;N-[[5-chloro-2-(hydroxymethyl)phenyl]methyl]-N-[2-[4-(prop-2-ynylsulfamoyl)phenyl]ethyl]prop-2-enamide

C39H42Cl2N4O8S2 — CID 167558007

IUPAC5-chloro-2-(hydroxymethyl)-N-[2-[4-(methylsulfamoyl)phenyl]ethyl]benzamide;N-[[5-chloro-2-(hydroxymethyl)phenyl]methyl]-N-[2-[4-(prop-2-ynylsulfamoyl)phenyl]ethyl]prop-2-enamide
SMILESC#CCNS(=O)(=O)c1ccc(CCN(Cc2cc(Cl)ccc2CO)C(=O)C=C)cc1.CNS(=O)(=O)c1ccc(CCNC(=O)c2cc(Cl)ccc2CO)cc1
InChIInChI=1S/C22H23ClN2O4S.C17H19ClN2O4S/c1-3-12-24-30(28,29)21-9-5-17(6-10-21)11-13-25(22(27)4-2)15-19-14-20(23)8-7-18(19)16-26;1-19-25(23,24)15-6-2-12(3-7-15)8-9-20-17(22)16-10-14(18)5-4-13(16)11-21/h1,4-10,14,24,26H,2,11-13,15-16H2;2-7,10,19,21H,8-9,11H2,1H3,(H,20,22)
InChIKeyDGRLRJXMDCJMAO-UHFFFAOYSA-N
MW829.82 g/mol
LogP4.21
Rot. Bonds17

About 5-chloro-2-(hydroxymethyl)-N-[2-[4-(methylsulfamoyl)phenyl]ethyl]benzamide;N-[[5-chloro-2-(hydroxymethyl)phenyl]methyl]-N-[2-[4-(prop-2-ynylsulfamoyl)phenyl]ethyl]prop-2-enamide

5-chloro-2-(hydroxymethyl)-N-[2-[4-(methylsulfamoyl)phenyl]ethyl]benzamide;N-[[5-chloro-2-(hydroxymethyl)phenyl]methyl]-N-[2-[4-(prop-2-ynylsulfamoyl)phenyl]ethyl]prop-2-enamide (PubChem CID 167558007) has the molecular formula C39H42Cl2N4O8S2 and a molecular weight of 829.82 g/mol. Its IUPAC name is 5-chloro-2-(hydroxymethyl)-N-[2-[4-(methylsulfamoyl)phenyl]ethyl]benzamide;N-[[5-chloro-2-(hydroxymethyl)phenyl]methyl]-N-[2-[4-(prop-2-ynylsulfamoyl)phenyl]ethyl]prop-2-enamide.

Molecular Properties

Compound Name5-chloro-2-(hydroxymethyl)-N-[2-[4-(methylsulfamoyl)phenyl]ethyl]benzamide;N-[[5-chloro-2-(hydroxymethyl)phenyl]methyl]-N-[2-[4-(prop-2-ynylsulfamoyl)phenyl]ethyl]prop-2-enamide
PubChem CID167558007
Molecular FormulaC39H42Cl2N4O8S2
Molecular Weight829.82 g/mol
Exact Mass828.18
IUPAC Name5-chloro-2-(hydroxymethyl)-N-[2-[4-(methylsulfamoyl)phenyl]ethyl]benzamide;N-[[5-chloro-2-(hydroxymethyl)phenyl]methyl]-N-[2-[4-(prop-2-ynylsulfamoyl)phenyl]ethyl]prop-2-enamide
SMILESC#CCNS(=O)(=O)c1ccc(CCN(Cc2cc(Cl)ccc2CO)C(=O)C=C)cc1.CNS(=O)(=O)c1ccc(CCNC(=O)c2cc(Cl)ccc2CO)cc1
InChIInChI=1S/C22H23ClN2O4S.C17H19ClN2O4S/c1-3-12-24-30(28,29)21-9-5-17(6-10-21)11-13-25(22(27)4-2)15-19-14-20(23)8-7-18(19)16-26;1-19-25(23,24)15-6-2-12(3-7-15)8-9-20-17(22)16-10-14(18)5-4-13(16)11-21/h1,4-10,14,24,26H,2,11-13,15-16H2;2-7,10,19,21H,8-9,11H2,1H3,(H,20,22)
InChIKeyDGRLRJXMDCJMAO-UHFFFAOYSA-N
XLogP4.21
TPSA182.21 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms55
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500829.82
LogP ≤ 54.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 5-chloro-2-(hydroxymethyl)-N-[2-[4-(methylsulfamoyl)phenyl]ethyl]benzamide;N-[[5-chloro-2-(hydroxymethyl)phenyl]methyl]-N-[2-[4-(prop-2-ynylsulfamoyl)phenyl]ethyl]prop-2-enamide with MolForge

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Related Compounds

N-[(5-chloro-2-propoxyphenyl)methyl]-N-[2-[4-(prop-2-ynylsulfamoyl)phenyl]ethyl]furan-3-carboxamide
CID 155533781
N-[(5-chloro-2-nitrophenyl)methyl]-N-[2-[4-(prop-2-ynylsulfamoyl)phenyl]ethyl]-2-thiophen-3-ylacetamide
CID 164848770
N-[(4-chlorophenyl)methyl]-4-(prop-2-ynylsulfamoyl)benzamide
CID 33313792
(2S)-2-amino-N-[(5-chloro-2-nitrophenyl)methyl]-N-[2-[4-(prop-2-ynylsulfamoyl)phenyl]ethyl]-3-thiophen-2-ylpropanamide
CID 164848783
(2S)-2-amino-N-[(5-chloro-2-propoxyphenyl)methyl]-N-[2-[4-(prop-2-ynylsulfamoyl)phenyl]ethyl]-3-thiophen-2-ylpropanamide
CID 155295005
2,4-dichloro-N-[2-[4-(propan-2-ylsulfamoyl)phenyl]ethyl]benzamide
CID 30125531
5-chloro-2-methoxy-N-[2-(4-methylsulfonylphenyl)ethyl]benzamide
CID 170994520
N-[2-(3-fluorophenyl)ethyl]-4-(prop-2-ynylsulfamoyl)benzamide
CID 33319345
5-chloro-N-[2-(4-chlorophenyl)ethyl]-2-fluorobenzamide
CID 9081924
2-chloro-5-(methylsulfamoyl)-N-prop-2-enylbenzamide
CID 9442250
N-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 113055790
N-benzyl-N-propyl-4-(prop-2-ynylsulfamoyl)benzamide
CID 31741575

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(hydroxymethyl)-N-[2-[4-(methylsulfamoyl)phenyl]ethyl]benzamide;N-[[5-chloro-2-(hydroxymethyl)phenyl]methyl]-N-[2-[4-(prop-2-ynylsulfamoyl)phenyl]ethyl]prop-2-enamide?
The IUPAC name of 5-chloro-2-(hydroxymethyl)-N-[2-[4-(methylsulfamoyl)phenyl]ethyl]benzamide;N-[[5-chloro-2-(hydroxymethyl)phenyl]methyl]-N-[2-[4-(prop-2-ynylsulfamoyl)phenyl]ethyl]prop-2-enamide (CID 167558007) is 5-chloro-2-(hydroxymethyl)-N-[2-[4-(methylsulfamoyl)phenyl]ethyl]benzamide;N-[[5-chloro-2-(hydroxymethyl)phenyl]methyl]-N-[2-[4-(prop-2-ynylsulfamoyl)phenyl]ethyl]prop-2-enamide.
What is the SMILES notation for 5-chloro-2-(hydroxymethyl)-N-[2-[4-(methylsulfamoyl)phenyl]ethyl]benzamide;N-[[5-chloro-2-(hydroxymethyl)phenyl]methyl]-N-[2-[4-(prop-2-ynylsulfamoyl)phenyl]ethyl]prop-2-enamide?
The canonical SMILES for 5-chloro-2-(hydroxymethyl)-N-[2-[4-(methylsulfamoyl)phenyl]ethyl]benzamide;N-[[5-chloro-2-(hydroxymethyl)phenyl]methyl]-N-[2-[4-(prop-2-ynylsulfamoyl)phenyl]ethyl]prop-2-enamide is C#CCNS(=O)(=O)c1ccc(CCN(Cc2cc(Cl)ccc2CO)C(=O)C=C)cc1.CNS(=O)(=O)c1ccc(CCNC(=O)c2cc(Cl)ccc2CO)cc1.
What is the InChIKey of 5-chloro-2-(hydroxymethyl)-N-[2-[4-(methylsulfamoyl)phenyl]ethyl]benzamide;N-[[5-chloro-2-(hydroxymethyl)phenyl]methyl]-N-[2-[4-(prop-2-ynylsulfamoyl)phenyl]ethyl]prop-2-enamide?
The InChIKey is DGRLRJXMDCJMAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2O4S.C17H19ClN2O4S/c1-3-12-24-30(28,29)21-9-5-17(6-10-21)11-13-25(22(27)4-2)15-19-14-20(23)8-7-18(19)16-26;1-19-25(23,24)15-6-2-12(3-7-15)8-9-20-17(22)16-10-14(18)5-4-13(16)11-21/h1,4-10,14,24,26H,2,11-13,15-16H2;2-7,10,19,21H,8-9,11H2,1H3,(H,20,22).
What are the key properties of 5-chloro-2-(hydroxymethyl)-N-[2-[4-(methylsulfamoyl)phenyl]ethyl]benzamide;N-[[5-chloro-2-(hydroxymethyl)phenyl]methyl]-N-[2-[4-(prop-2-ynylsulfamoyl)phenyl]ethyl]prop-2-enamide?
5-chloro-2-(hydroxymethyl)-N-[2-[4-(methylsulfamoyl)phenyl]ethyl]benzamide;N-[[5-chloro-2-(hydroxymethyl)phenyl]methyl]-N-[2-[4-(prop-2-ynylsulfamoyl)phenyl]ethyl]prop-2-enamide has a molecular weight of 829.82 g/mol, XLogP of 4.21, 17 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(hydroxymethyl)-N-[2-[4-(methylsulfamoyl)phenyl]ethyl]benzamide;N-[[5-chloro-2-(hydroxymethyl)phenyl]methyl]-N-[2-[4-(prop-2-ynylsulfamoyl)phenyl]ethyl]prop-2-enamide is sourced from PubChem (CID 167558007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).