4-chloro-2-(furan-2-ylmethylamino)-5-[[6-methyl-4-(methylamino)-5-oxoheptanoyl]sulfamoyl]benzoic acid

C21H26ClN3O7S — CID 148635458

IUPAC4-chloro-2-(furan-2-ylmethylamino)-5-[[6-methyl-4-(methylamino)-5-oxoheptanoyl]sulfamoyl]benzoic acid
SMILESCNC(CCC(=O)NS(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl)C(=O)C(C)C
InChIInChI=1S/C21H26ClN3O7S/c1-12(2)20(27)16(23-3)6-7-19(26)25-33(30,31)18-9-14(21(28)29)17(10-15(18)22)24-11-13-5-4-8-32-13/h4-5,8-10,12,16,23-24H,6-7,11H2,1-3H3,(H,25,26)(H,28,29)
InChIKeyNIZBTNFEARYVFL-UHFFFAOYSA-N
MW499.97 g/mol
LogP2.64
Rot. Bonds12

About 4-chloro-2-(furan-2-ylmethylamino)-5-[[6-methyl-4-(methylamino)-5-oxoheptanoyl]sulfamoyl]benzoic acid

4-chloro-2-(furan-2-ylmethylamino)-5-[[6-methyl-4-(methylamino)-5-oxoheptanoyl]sulfamoyl]benzoic acid (PubChem CID 148635458) has the molecular formula C21H26ClN3O7S and a molecular weight of 499.97 g/mol. Its IUPAC name is 4-chloro-2-(furan-2-ylmethylamino)-5-[[6-methyl-4-(methylamino)-5-oxoheptanoyl]sulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-chloro-2-(furan-2-ylmethylamino)-5-[[6-methyl-4-(methylamino)-5-oxoheptanoyl]sulfamoyl]benzoic acid
PubChem CID148635458
Molecular FormulaC21H26ClN3O7S
Molecular Weight499.97 g/mol
Exact Mass499.12
IUPAC Name4-chloro-2-(furan-2-ylmethylamino)-5-[[6-methyl-4-(methylamino)-5-oxoheptanoyl]sulfamoyl]benzoic acid
SMILESCNC(CCC(=O)NS(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl)C(=O)C(C)C
InChIInChI=1S/C21H26ClN3O7S/c1-12(2)20(27)16(23-3)6-7-19(26)25-33(30,31)18-9-14(21(28)29)17(10-15(18)22)24-11-13-5-4-8-32-13/h4-5,8-10,12,16,23-24H,6-7,11H2,1-3H3,(H,25,26)(H,28,29)
InChIKeyNIZBTNFEARYVFL-UHFFFAOYSA-N
XLogP2.64
TPSA154.81 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.97
LogP ≤ 52.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 4-chloro-2-(furan-2-ylmethylamino)-5-[[6-methyl-4-(methylamino)-5-oxoheptanoyl]sulfamoyl]benzoic acid with MolForge

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Related Compounds

CID 68522905
CID 68522905
4-chloro-2-(furan-2-ylmethylamino)-5-[(4-methoxyphenyl)methylsulfamoyl]benzoic acid
CID 155452009
4-chloro-2-(furan-2-ylmethylamino)-5-morpholin-4-ylsulfanylbenzoic acid
CID 155747135
4-chloro-2-[2-(furan-2-yl)ethyl]-5-(methylsulfamoyl)benzoic acid
CID 162250451
4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid;(2S)-2,6-diaminohexanoic acid
CID 18649645
potassium;4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate;hydrochloride
CID 138402493
4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid;7-chloro-2-methyl-3-(2-methylphenyl)-4-oxo-1,2-dihydroquinazoline-6-sulfonamide
CID 68666232
2-methoxyethyl 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate
CID 118302031
(1-ethoxy-1-oxopropan-2-yl) 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate
CID 155796067
4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid;2-[4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoyl]oxyacetic acid;(2-ethoxy-2-oxoethyl) 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate;ethyl 2-bromoacetate
CID 162125317
4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoyl cyanide
CID 141273993
4-chloro-3-(furan-2-ylmethylamino)-5-methylsulfonylbenzoic acid
CID 54413007

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(furan-2-ylmethylamino)-5-[[6-methyl-4-(methylamino)-5-oxoheptanoyl]sulfamoyl]benzoic acid?
The IUPAC name of 4-chloro-2-(furan-2-ylmethylamino)-5-[[6-methyl-4-(methylamino)-5-oxoheptanoyl]sulfamoyl]benzoic acid (CID 148635458) is 4-chloro-2-(furan-2-ylmethylamino)-5-[[6-methyl-4-(methylamino)-5-oxoheptanoyl]sulfamoyl]benzoic acid.
What is the SMILES notation for 4-chloro-2-(furan-2-ylmethylamino)-5-[[6-methyl-4-(methylamino)-5-oxoheptanoyl]sulfamoyl]benzoic acid?
The canonical SMILES for 4-chloro-2-(furan-2-ylmethylamino)-5-[[6-methyl-4-(methylamino)-5-oxoheptanoyl]sulfamoyl]benzoic acid is CNC(CCC(=O)NS(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl)C(=O)C(C)C.
What is the InChIKey of 4-chloro-2-(furan-2-ylmethylamino)-5-[[6-methyl-4-(methylamino)-5-oxoheptanoyl]sulfamoyl]benzoic acid?
The InChIKey is NIZBTNFEARYVFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3O7S/c1-12(2)20(27)16(23-3)6-7-19(26)25-33(30,31)18-9-14(21(28)29)17(10-15(18)22)24-11-13-5-4-8-32-13/h4-5,8-10,12,16,23-24H,6-7,11H2,1-3H3,(H,25,26)(H,28,29).
What are the key properties of 4-chloro-2-(furan-2-ylmethylamino)-5-[[6-methyl-4-(methylamino)-5-oxoheptanoyl]sulfamoyl]benzoic acid?
4-chloro-2-(furan-2-ylmethylamino)-5-[[6-methyl-4-(methylamino)-5-oxoheptanoyl]sulfamoyl]benzoic acid has a molecular weight of 499.97 g/mol, XLogP of 2.64, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(furan-2-ylmethylamino)-5-[[6-methyl-4-(methylamino)-5-oxoheptanoyl]sulfamoyl]benzoic acid is sourced from PubChem (CID 148635458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).