4-chloro-2-(furan-2-ylmethylamino)-3-[2-[[(2S)-2-nitrooxypropyl]amino]-2-oxoethyl]-5-sulfamoylbenzoic acid

C17H19ClN4O9S — CID 87667306

IUPAC4-chloro-2-(furan-2-ylmethylamino)-3-[2-[[(2S)-2-nitrooxypropyl]amino]-2-oxoethyl]-5-sulfamoylbenzoic acid
SMILESC[C@@H](CNC(=O)Cc1c(Cl)c(S(N)(=O)=O)cc(C(=O)O)c1NCc1ccco1)O[N+](=O)[O-]
InChIInChI=1S/C17H19ClN4O9S/c1-9(31-22(26)27)7-20-14(23)6-11-15(18)13(32(19,28)29)5-12(17(24)25)16(11)21-8-10-3-2-4-30-10/h2-5,9,21H,6-8H2,1H3,(H,20,23)(H,24,25)(H2,19,28,29)/t9-/m0/s1
InChIKeyBDSIFECXDWXYPI-VIFPVBQESA-N
MW490.88 g/mol
LogP1.15
Rot. Bonds11

About 4-chloro-2-(furan-2-ylmethylamino)-3-[2-[[(2S)-2-nitrooxypropyl]amino]-2-oxoethyl]-5-sulfamoylbenzoic acid

4-chloro-2-(furan-2-ylmethylamino)-3-[2-[[(2S)-2-nitrooxypropyl]amino]-2-oxoethyl]-5-sulfamoylbenzoic acid (PubChem CID 87667306) has the molecular formula C17H19ClN4O9S and a molecular weight of 490.88 g/mol. Its IUPAC name is 4-chloro-2-(furan-2-ylmethylamino)-3-[2-[[(2S)-2-nitrooxypropyl]amino]-2-oxoethyl]-5-sulfamoylbenzoic acid.

Molecular Properties

Compound Name4-chloro-2-(furan-2-ylmethylamino)-3-[2-[[(2S)-2-nitrooxypropyl]amino]-2-oxoethyl]-5-sulfamoylbenzoic acid
PubChem CID87667306
Molecular FormulaC17H19ClN4O9S
Molecular Weight490.88 g/mol
Exact Mass490.06
IUPAC Name4-chloro-2-(furan-2-ylmethylamino)-3-[2-[[(2S)-2-nitrooxypropyl]amino]-2-oxoethyl]-5-sulfamoylbenzoic acid
SMILESC[C@@H](CNC(=O)Cc1c(Cl)c(S(N)(=O)=O)cc(C(=O)O)c1NCc1ccco1)O[N+](=O)[O-]
InChIInChI=1S/C17H19ClN4O9S/c1-9(31-22(26)27)7-20-14(23)6-11-15(18)13(32(19,28)29)5-12(17(24)25)16(11)21-8-10-3-2-4-30-10/h2-5,9,21H,6-8H2,1H3,(H,20,23)(H,24,25)(H2,19,28,29)/t9-/m0/s1
InChIKeyBDSIFECXDWXYPI-VIFPVBQESA-N
XLogP1.15
TPSA204.10 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.88
LogP ≤ 51.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-chloro-3-[3-(dimethylamino)propyl]-2-(furan-2-ylmethylamino)-N-methyl-5-sulfamoylbenzamide
CID 86660780
CID 68522905
CID 68522905
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
potassium;4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate;hydrochloride
CID 138402493
2-(furan-2-ylmethylamino)-5-nitrobenzoic acid
CID 2725579
4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid;(2S)-2,6-diaminohexanoic acid
CID 18649645
methanethioyl 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate
CID 87081207
3-(furan-2-ylmethylamino)-2-methylbenzenesulfonamide
CID 54867068
4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoyl cyanide
CID 141273993
4-chloro-2-(furan-2-ylmethylamino)-N-(2-piperidin-1-ylethyl)-5-sulfamoylbenzamide
CID 66628217
[2-(2-nitrooxypropylcarbamoyl)phenyl] furan-2-carboxylate
CID 23362176

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(furan-2-ylmethylamino)-3-[2-[[(2S)-2-nitrooxypropyl]amino]-2-oxoethyl]-5-sulfamoylbenzoic acid?
The IUPAC name of 4-chloro-2-(furan-2-ylmethylamino)-3-[2-[[(2S)-2-nitrooxypropyl]amino]-2-oxoethyl]-5-sulfamoylbenzoic acid (CID 87667306) is 4-chloro-2-(furan-2-ylmethylamino)-3-[2-[[(2S)-2-nitrooxypropyl]amino]-2-oxoethyl]-5-sulfamoylbenzoic acid.
What is the SMILES notation for 4-chloro-2-(furan-2-ylmethylamino)-3-[2-[[(2S)-2-nitrooxypropyl]amino]-2-oxoethyl]-5-sulfamoylbenzoic acid?
The canonical SMILES for 4-chloro-2-(furan-2-ylmethylamino)-3-[2-[[(2S)-2-nitrooxypropyl]amino]-2-oxoethyl]-5-sulfamoylbenzoic acid is C[C@@H](CNC(=O)Cc1c(Cl)c(S(N)(=O)=O)cc(C(=O)O)c1NCc1ccco1)O[N+](=O)[O-].
What is the InChIKey of 4-chloro-2-(furan-2-ylmethylamino)-3-[2-[[(2S)-2-nitrooxypropyl]amino]-2-oxoethyl]-5-sulfamoylbenzoic acid?
The InChIKey is BDSIFECXDWXYPI-VIFPVBQESA-N. The full InChI is InChI=1S/C17H19ClN4O9S/c1-9(31-22(26)27)7-20-14(23)6-11-15(18)13(32(19,28)29)5-12(17(24)25)16(11)21-8-10-3-2-4-30-10/h2-5,9,21H,6-8H2,1H3,(H,20,23)(H,24,25)(H2,19,28,29)/t9-/m0/s1.
What are the key properties of 4-chloro-2-(furan-2-ylmethylamino)-3-[2-[[(2S)-2-nitrooxypropyl]amino]-2-oxoethyl]-5-sulfamoylbenzoic acid?
4-chloro-2-(furan-2-ylmethylamino)-3-[2-[[(2S)-2-nitrooxypropyl]amino]-2-oxoethyl]-5-sulfamoylbenzoic acid has a molecular weight of 490.88 g/mol, XLogP of 1.15, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(furan-2-ylmethylamino)-3-[2-[[(2S)-2-nitrooxypropyl]amino]-2-oxoethyl]-5-sulfamoylbenzoic acid is sourced from PubChem (CID 87667306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).