methyl 3-[[5-[(2,5-dichlorophenyl)sulfamoyl]-2-pyrrolidin-1-ylphenyl]carbamoyl]-5-nitrobenzoate

C25H22Cl2N4O7S — CID 4131659

IUPACmethyl 3-[[5-[(2,5-dichlorophenyl)sulfamoyl]-2-pyrrolidin-1-ylphenyl]carbamoyl]-5-nitrobenzoate
SMILESCOC(=O)c1cc(C(=O)Nc2cc(S(=O)(=O)Nc3cc(Cl)ccc3Cl)ccc2N2CCCC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C25H22Cl2N4O7S/c1-38-25(33)16-10-15(11-18(12-16)31(34)35)24(32)28-22-14-19(5-7-23(22)30-8-2-3-9-30)39(36,37)29-21-13-17(26)4-6-20(21)27/h4-7,10-14,29H,2-3,8-9H2,1H3,(H,28,32)
InChIKeyGSORDHCIMWCTIN-UHFFFAOYSA-N
MW593.45 g/mol
LogP5.34
Rot. Bonds8

About methyl 3-[[5-[(2,5-dichlorophenyl)sulfamoyl]-2-pyrrolidin-1-ylphenyl]carbamoyl]-5-nitrobenzoate

methyl 3-[[5-[(2,5-dichlorophenyl)sulfamoyl]-2-pyrrolidin-1-ylphenyl]carbamoyl]-5-nitrobenzoate (PubChem CID 4131659) has the molecular formula C25H22Cl2N4O7S and a molecular weight of 593.45 g/mol. Its IUPAC name is methyl 3-[[5-[(2,5-dichlorophenyl)sulfamoyl]-2-pyrrolidin-1-ylphenyl]carbamoyl]-5-nitrobenzoate.

Molecular Properties

Compound Namemethyl 3-[[5-[(2,5-dichlorophenyl)sulfamoyl]-2-pyrrolidin-1-ylphenyl]carbamoyl]-5-nitrobenzoate
PubChem CID4131659
Molecular FormulaC25H22Cl2N4O7S
Molecular Weight593.45 g/mol
Exact Mass592.06
IUPAC Namemethyl 3-[[5-[(2,5-dichlorophenyl)sulfamoyl]-2-pyrrolidin-1-ylphenyl]carbamoyl]-5-nitrobenzoate
SMILESCOC(=O)c1cc(C(=O)Nc2cc(S(=O)(=O)Nc3cc(Cl)ccc3Cl)ccc2N2CCCC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C25H22Cl2N4O7S/c1-38-25(33)16-10-15(11-18(12-16)31(34)35)24(32)28-22-14-19(5-7-23(22)30-8-2-3-9-30)39(36,37)29-21-13-17(26)4-6-20(21)27/h4-7,10-14,29H,2-3,8-9H2,1H3,(H,28,32)
InChIKeyGSORDHCIMWCTIN-UHFFFAOYSA-N
XLogP5.34
TPSA147.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.45
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

methyl 3-[(5-chloro-2-methylphenyl)carbamoyl]-5-nitrobenzoate
CID 740228
methyl 3-[(2-chlorophenyl)carbamoyl]-5-nitrobenzoate
CID 690578
N-[2-chloro-5-[(2-methoxyphenyl)sulfamoyl]phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 3602525
methyl 3-[(5-chloro-2-methoxyphenyl)carbamoyl]-5-nitrobenzoate
CID 1279641
methyl 3-[(3-nitrobenzoyl)amino]-4-pyrrolidin-1-ylbenzoate
CID 55516795
2-chloro-N-(5-chloro-2-piperidin-1-ylphenyl)-4-nitrobenzamide
CID 7922555
N-[5-[(2,5-dichlorophenyl)sulfamoyl]-2-morpholin-4-ylphenyl]naphthalene-2-carboxamide
CID 3996463
N-(2,5-dichlorophenyl)-5-nitro-2-piperidin-1-ylbenzamide
CID 2946572
dimethyl 5-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]benzene-1,3-dicarboxylate
CID 2946986
methyl 3-[(4-chlorophenyl)carbamoyl]-5-nitrobenzoate
CID 690575
methyl 4-[[5-(diethylsulfamoyl)-2-pyrrolidin-1-ylphenyl]carbamoyl]benzoate
CID 26880898
N-[2-(azepan-1-yl)-5-chlorophenyl]-4-(dimethylsulfamoyl)benzamide
CID 2441869

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[5-[(2,5-dichlorophenyl)sulfamoyl]-2-pyrrolidin-1-ylphenyl]carbamoyl]-5-nitrobenzoate?
The IUPAC name of methyl 3-[[5-[(2,5-dichlorophenyl)sulfamoyl]-2-pyrrolidin-1-ylphenyl]carbamoyl]-5-nitrobenzoate (CID 4131659) is methyl 3-[[5-[(2,5-dichlorophenyl)sulfamoyl]-2-pyrrolidin-1-ylphenyl]carbamoyl]-5-nitrobenzoate.
What is the SMILES notation for methyl 3-[[5-[(2,5-dichlorophenyl)sulfamoyl]-2-pyrrolidin-1-ylphenyl]carbamoyl]-5-nitrobenzoate?
The canonical SMILES for methyl 3-[[5-[(2,5-dichlorophenyl)sulfamoyl]-2-pyrrolidin-1-ylphenyl]carbamoyl]-5-nitrobenzoate is COC(=O)c1cc(C(=O)Nc2cc(S(=O)(=O)Nc3cc(Cl)ccc3Cl)ccc2N2CCCC2)cc([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-[[5-[(2,5-dichlorophenyl)sulfamoyl]-2-pyrrolidin-1-ylphenyl]carbamoyl]-5-nitrobenzoate?
The InChIKey is GSORDHCIMWCTIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22Cl2N4O7S/c1-38-25(33)16-10-15(11-18(12-16)31(34)35)24(32)28-22-14-19(5-7-23(22)30-8-2-3-9-30)39(36,37)29-21-13-17(26)4-6-20(21)27/h4-7,10-14,29H,2-3,8-9H2,1H3,(H,28,32).
What are the key properties of methyl 3-[[5-[(2,5-dichlorophenyl)sulfamoyl]-2-pyrrolidin-1-ylphenyl]carbamoyl]-5-nitrobenzoate?
methyl 3-[[5-[(2,5-dichlorophenyl)sulfamoyl]-2-pyrrolidin-1-ylphenyl]carbamoyl]-5-nitrobenzoate has a molecular weight of 593.45 g/mol, XLogP of 5.34, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[5-[(2,5-dichlorophenyl)sulfamoyl]-2-pyrrolidin-1-ylphenyl]carbamoyl]-5-nitrobenzoate is sourced from PubChem (CID 4131659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).