ditert-butyl 2-[[[3-chloro-2-fluoro-5-(3-methylphenyl)benzoyl]amino]sulfamoylmethyl]piperazine-1,4-dicarboxylate

C29H38ClFN4O7S — CID 167076630

IUPACditert-butyl 2-[[[3-chloro-2-fluoro-5-(3-methylphenyl)benzoyl]amino]sulfamoylmethyl]piperazine-1,4-dicarboxylate
SMILESCc1cccc(-c2cc(Cl)c(F)c(C(=O)NNS(=O)(=O)CC3CN(C(=O)OC(C)(C)C)CCN3C(=O)OC(C)(C)C)c2)c1
InChIInChI=1S/C29H38ClFN4O7S/c1-18-9-8-10-19(13-18)20-14-22(24(31)23(30)15-20)25(36)32-33-43(39,40)17-21-16-34(26(37)41-28(2,3)4)11-12-35(21)27(38)42-29(5,6)7/h8-10,13-15,21,33H,11-12,16-17H2,1-7H3,(H,32,36)
InChIKeyRIMMWSHBWGZGAG-UHFFFAOYSA-N
MW641.16 g/mol
LogP4.88
Rot. Bonds6

About ditert-butyl 2-[[[3-chloro-2-fluoro-5-(3-methylphenyl)benzoyl]amino]sulfamoylmethyl]piperazine-1,4-dicarboxylate

ditert-butyl 2-[[[3-chloro-2-fluoro-5-(3-methylphenyl)benzoyl]amino]sulfamoylmethyl]piperazine-1,4-dicarboxylate (PubChem CID 167076630) has the molecular formula C29H38ClFN4O7S and a molecular weight of 641.16 g/mol. Its IUPAC name is ditert-butyl 2-[[[3-chloro-2-fluoro-5-(3-methylphenyl)benzoyl]amino]sulfamoylmethyl]piperazine-1,4-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl 2-[[[3-chloro-2-fluoro-5-(3-methylphenyl)benzoyl]amino]sulfamoylmethyl]piperazine-1,4-dicarboxylate
PubChem CID167076630
Molecular FormulaC29H38ClFN4O7S
Molecular Weight641.16 g/mol
Exact Mass640.21
IUPAC Nameditert-butyl 2-[[[3-chloro-2-fluoro-5-(3-methylphenyl)benzoyl]amino]sulfamoylmethyl]piperazine-1,4-dicarboxylate
SMILESCc1cccc(-c2cc(Cl)c(F)c(C(=O)NNS(=O)(=O)CC3CN(C(=O)OC(C)(C)C)CCN3C(=O)OC(C)(C)C)c2)c1
InChIInChI=1S/C29H38ClFN4O7S/c1-18-9-8-10-19(13-18)20-14-22(24(31)23(30)15-20)25(36)32-33-43(39,40)17-21-16-34(26(37)41-28(2,3)4)11-12-35(21)27(38)42-29(5,6)7/h8-10,13-15,21,33H,11-12,16-17H2,1-7H3,(H,32,36)
InChIKeyRIMMWSHBWGZGAG-UHFFFAOYSA-N
XLogP4.88
TPSA134.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500641.16
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2-[[[3-chloro-2-fluoro-5-(3-methylphenyl)benzoyl]amino]sulfamoylmethyl]piperazine-1,4-dicarboxylate?
The IUPAC name of ditert-butyl 2-[[[3-chloro-2-fluoro-5-(3-methylphenyl)benzoyl]amino]sulfamoylmethyl]piperazine-1,4-dicarboxylate (CID 167076630) is ditert-butyl 2-[[[3-chloro-2-fluoro-5-(3-methylphenyl)benzoyl]amino]sulfamoylmethyl]piperazine-1,4-dicarboxylate.
What is the SMILES notation for ditert-butyl 2-[[[3-chloro-2-fluoro-5-(3-methylphenyl)benzoyl]amino]sulfamoylmethyl]piperazine-1,4-dicarboxylate?
The canonical SMILES for ditert-butyl 2-[[[3-chloro-2-fluoro-5-(3-methylphenyl)benzoyl]amino]sulfamoylmethyl]piperazine-1,4-dicarboxylate is Cc1cccc(-c2cc(Cl)c(F)c(C(=O)NNS(=O)(=O)CC3CN(C(=O)OC(C)(C)C)CCN3C(=O)OC(C)(C)C)c2)c1.
What is the InChIKey of ditert-butyl 2-[[[3-chloro-2-fluoro-5-(3-methylphenyl)benzoyl]amino]sulfamoylmethyl]piperazine-1,4-dicarboxylate?
The InChIKey is RIMMWSHBWGZGAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38ClFN4O7S/c1-18-9-8-10-19(13-18)20-14-22(24(31)23(30)15-20)25(36)32-33-43(39,40)17-21-16-34(26(37)41-28(2,3)4)11-12-35(21)27(38)42-29(5,6)7/h8-10,13-15,21,33H,11-12,16-17H2,1-7H3,(H,32,36).
What are the key properties of ditert-butyl 2-[[[3-chloro-2-fluoro-5-(3-methylphenyl)benzoyl]amino]sulfamoylmethyl]piperazine-1,4-dicarboxylate?
ditert-butyl 2-[[[3-chloro-2-fluoro-5-(3-methylphenyl)benzoyl]amino]sulfamoylmethyl]piperazine-1,4-dicarboxylate has a molecular weight of 641.16 g/mol, XLogP of 4.88, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 2-[[[3-chloro-2-fluoro-5-(3-methylphenyl)benzoyl]amino]sulfamoylmethyl]piperazine-1,4-dicarboxylate is sourced from PubChem (CID 167076630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).