[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate

C21H21ClN4O10S — CID 162370895

IUPAC[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate
SMILESNS(=O)(=O)c1cc(C(=O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)c(NCc2ccco2)cc1Cl
InChIInChI=1S/C21H21ClN4O10S/c22-12-7-13(24-8-10-2-1-5-34-10)11(6-15(12)37(23,32)33)20(30)35-9-14-17(28)18(29)19(36-14)26-4-3-16(27)25-21(26)31/h1-7,14,17-19,24,28-29H,8-9H2,(H2,23,32,33)(H,25,27,31)/t14-,17-,18-,19-/m1/s1
InChIKeyNRVFGMZQKMXPKS-UTRMSSBJSA-N
MW556.94 g/mol
LogP-0.48
Rot. Bonds8

About [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate

[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate (PubChem CID 162370895) has the molecular formula C21H21ClN4O10S and a molecular weight of 556.94 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate
PubChem CID162370895
Molecular FormulaC21H21ClN4O10S
Molecular Weight556.94 g/mol
Exact Mass556.07
IUPAC Name[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate
SMILESNS(=O)(=O)c1cc(C(=O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)c(NCc2ccco2)cc1Cl
InChIInChI=1S/C21H21ClN4O10S/c22-12-7-13(24-8-10-2-1-5-34-10)11(6-15(12)37(23,32)33)20(30)35-9-14-17(28)18(29)19(36-14)26-4-3-16(27)25-21(26)31/h1-7,14,17-19,24,28-29H,8-9H2,(H2,23,32,33)(H,25,27,31)/t14-,17-,18-,19-/m1/s1
InChIKeyNRVFGMZQKMXPKS-UTRMSSBJSA-N
XLogP-0.48
TPSA216.18 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.94
LogP ≤ 5-0.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Analyze [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate 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

methanethioyl 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate
CID 87081207
CID 68522905
CID 68522905
(1-ethoxy-1-oxopropan-2-yl) 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate
CID 155796067
[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-bromoacetate
CID 3082267
[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2,2-dimethylpropanoate
CID 677806
2-chloro-4-(furan-2-ylmethylamino)-5-(imidazole-1-carbonyl)benzenesulfonamide
CID 58344429
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
1-[(2S,5S)-3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 57303965
4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid;(2S)-2,6-diaminohexanoic acid
CID 18649645
[(2R,3R,5S)-2-(3,5-difluorophenyl)-2-hydroxy-3,5-dimethyloxan-4-yl]methyl 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate
CID 59613211
S-[3-(dimethylamino)propyl] 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzenecarbothioate
CID 46853545
1-[(2R,3R,4S,5R)-5-[(benzylamino)oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 54170730

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate?
The IUPAC name of [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate (CID 162370895) is [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate.
What is the SMILES notation for [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate?
The canonical SMILES for [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate is NS(=O)(=O)c1cc(C(=O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)c(NCc2ccco2)cc1Cl.
What is the InChIKey of [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate?
The InChIKey is NRVFGMZQKMXPKS-UTRMSSBJSA-N. The full InChI is InChI=1S/C21H21ClN4O10S/c22-12-7-13(24-8-10-2-1-5-34-10)11(6-15(12)37(23,32)33)20(30)35-9-14-17(28)18(29)19(36-14)26-4-3-16(27)25-21(26)31/h1-7,14,17-19,24,28-29H,8-9H2,(H2,23,32,33)(H,25,27,31)/t14-,17-,18-,19-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate?
[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate has a molecular weight of 556.94 g/mol, XLogP of -0.48, 8 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate is sourced from PubChem (CID 162370895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).