[3-[[3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]thiophene-2-carbonyl]amino]-2,4,6-trimethylphenyl] (4-nitrophenyl) carbonate

C25H21ClN4O9S2 — CID 10699109

IUPAC[3-[[3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]thiophene-2-carbonyl]amino]-2,4,6-trimethylphenyl] (4-nitrophenyl) carbonate
SMILESCc1cc(C)c(OC(=O)Oc2ccc([N+](=O)[O-])cc2)c(C)c1NC(=O)c1sccc1S(=O)(=O)Nc1onc(C)c1Cl
InChIInChI=1S/C25H21ClN4O9S2/c1-12-11-13(2)21(38-25(32)37-17-7-5-16(6-8-17)30(33)34)14(3)20(12)27-23(31)22-18(9-10-40-22)41(35,36)29-24-19(26)15(4)28-39-24/h5-11,29H,1-4H3,(H,27,31)
InChIKeyPVZFVYMGMIHVCA-UHFFFAOYSA-N
MW621.05 g/mol
LogP6.16
Rot. Bonds8

About [3-[[3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]thiophene-2-carbonyl]amino]-2,4,6-trimethylphenyl] (4-nitrophenyl) carbonate

[3-[[3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]thiophene-2-carbonyl]amino]-2,4,6-trimethylphenyl] (4-nitrophenyl) carbonate (PubChem CID 10699109) has the molecular formula C25H21ClN4O9S2 and a molecular weight of 621.05 g/mol. Its IUPAC name is [3-[[3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]thiophene-2-carbonyl]amino]-2,4,6-trimethylphenyl] (4-nitrophenyl) carbonate.

Molecular Properties

Compound Name[3-[[3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]thiophene-2-carbonyl]amino]-2,4,6-trimethylphenyl] (4-nitrophenyl) carbonate
PubChem CID10699109
Molecular FormulaC25H21ClN4O9S2
Molecular Weight621.05 g/mol
Exact Mass620.04
IUPAC Name[3-[[3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]thiophene-2-carbonyl]amino]-2,4,6-trimethylphenyl] (4-nitrophenyl) carbonate
SMILESCc1cc(C)c(OC(=O)Oc2ccc([N+](=O)[O-])cc2)c(C)c1NC(=O)c1sccc1S(=O)(=O)Nc1onc(C)c1Cl
InChIInChI=1S/C25H21ClN4O9S2/c1-12-11-13(2)21(38-25(32)37-17-7-5-16(6-8-17)30(33)34)14(3)20(12)27-23(31)22-18(9-10-40-22)41(35,36)29-24-19(26)15(4)28-39-24/h5-11,29H,1-4H3,(H,27,31)
InChIKeyPVZFVYMGMIHVCA-UHFFFAOYSA-N
XLogP6.16
TPSA179.97 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500621.05
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

sodium 3-[[3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]thiophene-2-carbonyl]amino]-2,4,6-trimethylphenolate
CID 23688225
3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]-N-(3-cyano-2,4,6-trimethylphenyl)thiophene-2-carboxamide
CID 10837875
3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]-N-(2,4,6-trimethylphenyl)thiophene-2-carboxamide
CID 70060324
[3-[[3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]-5-methylthiophene-2-carbonyl]amino]-2,4,6-trimethylphenyl] carbamate
CID 10142409
3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]-N-(2,3,4,6-tetramethoxyphenyl)thiophene-2-carboxamide
CID 10186213
3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]-N-(6-cyano-2,3-dimethoxyphenyl)thiophene-2-carboxamide
CID 10227825
3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]-N-(2,4-dimethyl-6-propylsulfonylphenyl)thiophene-2-carboxamide
CID 10119327
N-(3-cyano-2,4,6-trimethylphenyl)-3-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]thiophene-2-carboxamide
CID 18009265
3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]-N-(2-ethyl-4-methoxyphenyl)thiophene-2-carboxamide
CID 70248457
3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]-N-(6-methyl-1,3-benzodioxol-5-yl)thiophene-2-carboxamide
CID 10226215
7-[[3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]thiophene-2-carbonyl]amino]-6-methyl-1,3-benzodioxole-5-carboxylic acid
CID 174365755
3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]-N-(4,6-diacetyl-3-hydroxy-2-propylphenyl)thiophene-2-carboxamide
CID 10119656

Frequently Asked Questions

What is the IUPAC name of [3-[[3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]thiophene-2-carbonyl]amino]-2,4,6-trimethylphenyl] (4-nitrophenyl) carbonate?
The IUPAC name of [3-[[3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]thiophene-2-carbonyl]amino]-2,4,6-trimethylphenyl] (4-nitrophenyl) carbonate (CID 10699109) is [3-[[3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]thiophene-2-carbonyl]amino]-2,4,6-trimethylphenyl] (4-nitrophenyl) carbonate.
What is the SMILES notation for [3-[[3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]thiophene-2-carbonyl]amino]-2,4,6-trimethylphenyl] (4-nitrophenyl) carbonate?
The canonical SMILES for [3-[[3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]thiophene-2-carbonyl]amino]-2,4,6-trimethylphenyl] (4-nitrophenyl) carbonate is Cc1cc(C)c(OC(=O)Oc2ccc([N+](=O)[O-])cc2)c(C)c1NC(=O)c1sccc1S(=O)(=O)Nc1onc(C)c1Cl.
What is the InChIKey of [3-[[3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]thiophene-2-carbonyl]amino]-2,4,6-trimethylphenyl] (4-nitrophenyl) carbonate?
The InChIKey is PVZFVYMGMIHVCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN4O9S2/c1-12-11-13(2)21(38-25(32)37-17-7-5-16(6-8-17)30(33)34)14(3)20(12)27-23(31)22-18(9-10-40-22)41(35,36)29-24-19(26)15(4)28-39-24/h5-11,29H,1-4H3,(H,27,31).
What are the key properties of [3-[[3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]thiophene-2-carbonyl]amino]-2,4,6-trimethylphenyl] (4-nitrophenyl) carbonate?
[3-[[3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]thiophene-2-carbonyl]amino]-2,4,6-trimethylphenyl] (4-nitrophenyl) carbonate has a molecular weight of 621.05 g/mol, XLogP of 6.16, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]thiophene-2-carbonyl]amino]-2,4,6-trimethylphenyl] (4-nitrophenyl) carbonate is sourced from PubChem (CID 10699109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).