4-chloro-2-(furan-2-ylmethylamino)-5-morpholin-4-ylsulfanylbenzoic acid

C16H17ClN2O4S — CID 155747135

IUPAC4-chloro-2-(furan-2-ylmethylamino)-5-morpholin-4-ylsulfanylbenzoic acid
SMILESO=C(O)c1cc(SN2CCOCC2)c(Cl)cc1NCc1ccco1
InChIInChI=1S/C16H17ClN2O4S/c17-13-9-14(18-10-11-2-1-5-23-11)12(16(20)21)8-15(13)24-19-3-6-22-7-4-19/h1-2,5,8-9,18H,3-4,6-7,10H2,(H,20,21)
InChIKeyICBXPOJAAYTMET-UHFFFAOYSA-N
MW368.84 g/mol
LogP3.58
Rot. Bonds6

About 4-chloro-2-(furan-2-ylmethylamino)-5-morpholin-4-ylsulfanylbenzoic acid

4-chloro-2-(furan-2-ylmethylamino)-5-morpholin-4-ylsulfanylbenzoic acid (PubChem CID 155747135) has the molecular formula C16H17ClN2O4S and a molecular weight of 368.84 g/mol. Its IUPAC name is 4-chloro-2-(furan-2-ylmethylamino)-5-morpholin-4-ylsulfanylbenzoic acid.

Molecular Properties

Compound Name4-chloro-2-(furan-2-ylmethylamino)-5-morpholin-4-ylsulfanylbenzoic acid
PubChem CID155747135
Molecular FormulaC16H17ClN2O4S
Molecular Weight368.84 g/mol
Exact Mass368.06
IUPAC Name4-chloro-2-(furan-2-ylmethylamino)-5-morpholin-4-ylsulfanylbenzoic acid
SMILESO=C(O)c1cc(SN2CCOCC2)c(Cl)cc1NCc1ccco1
InChIInChI=1S/C16H17ClN2O4S/c17-13-9-14(18-10-11-2-1-5-23-11)12(16(20)21)8-15(13)24-19-3-6-22-7-4-19/h1-2,5,8-9,18H,3-4,6-7,10H2,(H,20,21)
InChIKeyICBXPOJAAYTMET-UHFFFAOYSA-N
XLogP3.58
TPSA74.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.84
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-chloro-2-(furan-2-ylmethylamino)-5-morpholin-4-ylsulfanylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 68522905
CID 68522905
4-chloro-2-(furan-2-ylmethylamino)-5-[[6-methyl-4-(methylamino)-5-oxoheptanoyl]sulfamoyl]benzoic acid
CID 148635458
4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid;(2S)-2,6-diaminohexanoic acid
CID 18649645
5-aminoperoxysulfanyl-4-chloro-2-(furan-2-ylmethylamino)benzoate;1-[5-aminoperoxysulfanyl-4-chloro-2-(furan-2-ylmethylamino)phenyl]ethanone
CID 91223273
5-aminosulfanyl-4-chloro-2-(furan-2-ylmethylamino)-N-(2-hydroxyethyl)benzamide;ethane
CID 143014238
4-chloro-2-(furan-2-ylmethylamino)-5-[(4-methoxyphenyl)methylsulfamoyl]benzoic acid
CID 155452009
2,4-dichloro-N-(3-fluorophenyl)-5-morpholin-4-ylsulfanylbenzamide
CID 145413292
methyl 5-(benzylamino)-4-chloro-2-(furan-2-ylmethylamino)benzoate
CID 71063330
2-(furan-2-ylmethylamino)-5-nitrobenzoic acid
CID 2725579
potassium;4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate;hydrochloride
CID 138402493
2,3-difluoro-4-(furan-2-ylmethylamino)benzoic acid
CID 79837782
2-chloro-N-(furan-2-ylmethyl)-5-morpholin-4-ylsulfonylbenzamide
CID 1107138

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(furan-2-ylmethylamino)-5-morpholin-4-ylsulfanylbenzoic acid?
The IUPAC name of 4-chloro-2-(furan-2-ylmethylamino)-5-morpholin-4-ylsulfanylbenzoic acid (CID 155747135) is 4-chloro-2-(furan-2-ylmethylamino)-5-morpholin-4-ylsulfanylbenzoic acid.
What is the SMILES notation for 4-chloro-2-(furan-2-ylmethylamino)-5-morpholin-4-ylsulfanylbenzoic acid?
The canonical SMILES for 4-chloro-2-(furan-2-ylmethylamino)-5-morpholin-4-ylsulfanylbenzoic acid is O=C(O)c1cc(SN2CCOCC2)c(Cl)cc1NCc1ccco1.
What is the InChIKey of 4-chloro-2-(furan-2-ylmethylamino)-5-morpholin-4-ylsulfanylbenzoic acid?
The InChIKey is ICBXPOJAAYTMET-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O4S/c17-13-9-14(18-10-11-2-1-5-23-11)12(16(20)21)8-15(13)24-19-3-6-22-7-4-19/h1-2,5,8-9,18H,3-4,6-7,10H2,(H,20,21).
What are the key properties of 4-chloro-2-(furan-2-ylmethylamino)-5-morpholin-4-ylsulfanylbenzoic acid?
4-chloro-2-(furan-2-ylmethylamino)-5-morpholin-4-ylsulfanylbenzoic acid has a molecular weight of 368.84 g/mol, XLogP of 3.58, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(furan-2-ylmethylamino)-5-morpholin-4-ylsulfanylbenzoic acid is sourced from PubChem (CID 155747135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).