tert-butyl-[2-[(3-chlorophenyl)methyl]-3-[(4-nitrophenyl)sulfonylamino]-3-oxopropyl]carbamic acid

C21H24ClN3O7S — CID 69020546

IUPACtert-butyl-[2-[(3-chlorophenyl)methyl]-3-[(4-nitrophenyl)sulfonylamino]-3-oxopropyl]carbamic acid
SMILESCC(C)(C)N(CC(Cc1cccc(Cl)c1)C(=O)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C(=O)O
InChIInChI=1S/C21H24ClN3O7S/c1-21(2,3)24(20(27)28)13-15(11-14-5-4-6-16(22)12-14)19(26)23-33(31,32)18-9-7-17(8-10-18)25(29)30/h4-10,12,15H,11,13H2,1-3H3,(H,23,26)(H,27,28)
InChIKeyDTVXHCJFCKLYHK-UHFFFAOYSA-N
MW497.96 g/mol
LogP3.69
Rot. Bonds8

About tert-butyl-[2-[(3-chlorophenyl)methyl]-3-[(4-nitrophenyl)sulfonylamino]-3-oxopropyl]carbamic acid

tert-butyl-[2-[(3-chlorophenyl)methyl]-3-[(4-nitrophenyl)sulfonylamino]-3-oxopropyl]carbamic acid (PubChem CID 69020546) has the molecular formula C21H24ClN3O7S and a molecular weight of 497.96 g/mol. Its IUPAC name is tert-butyl-[2-[(3-chlorophenyl)methyl]-3-[(4-nitrophenyl)sulfonylamino]-3-oxopropyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[2-[(3-chlorophenyl)methyl]-3-[(4-nitrophenyl)sulfonylamino]-3-oxopropyl]carbamic acid
PubChem CID69020546
Molecular FormulaC21H24ClN3O7S
Molecular Weight497.96 g/mol
Exact Mass497.10
IUPAC Nametert-butyl-[2-[(3-chlorophenyl)methyl]-3-[(4-nitrophenyl)sulfonylamino]-3-oxopropyl]carbamic acid
SMILESCC(C)(C)N(CC(Cc1cccc(Cl)c1)C(=O)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C(=O)O
InChIInChI=1S/C21H24ClN3O7S/c1-21(2,3)24(20(27)28)13-15(11-14-5-4-6-16(22)12-14)19(26)23-33(31,32)18-9-7-17(8-10-18)25(29)30/h4-10,12,15H,11,13H2,1-3H3,(H,23,26)(H,27,28)
InChIKeyDTVXHCJFCKLYHK-UHFFFAOYSA-N
XLogP3.69
TPSA146.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.96
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[2-[(3-chlorophenyl)methyl]-3-[(4-nitrophenyl)sulfonylamino]-3-oxopropyl]carbamic acid?
The IUPAC name of tert-butyl-[2-[(3-chlorophenyl)methyl]-3-[(4-nitrophenyl)sulfonylamino]-3-oxopropyl]carbamic acid (CID 69020546) is tert-butyl-[2-[(3-chlorophenyl)methyl]-3-[(4-nitrophenyl)sulfonylamino]-3-oxopropyl]carbamic acid.
What is the SMILES notation for tert-butyl-[2-[(3-chlorophenyl)methyl]-3-[(4-nitrophenyl)sulfonylamino]-3-oxopropyl]carbamic acid?
The canonical SMILES for tert-butyl-[2-[(3-chlorophenyl)methyl]-3-[(4-nitrophenyl)sulfonylamino]-3-oxopropyl]carbamic acid is CC(C)(C)N(CC(Cc1cccc(Cl)c1)C(=O)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C(=O)O.
What is the InChIKey of tert-butyl-[2-[(3-chlorophenyl)methyl]-3-[(4-nitrophenyl)sulfonylamino]-3-oxopropyl]carbamic acid?
The InChIKey is DTVXHCJFCKLYHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O7S/c1-21(2,3)24(20(27)28)13-15(11-14-5-4-6-16(22)12-14)19(26)23-33(31,32)18-9-7-17(8-10-18)25(29)30/h4-10,12,15H,11,13H2,1-3H3,(H,23,26)(H,27,28).
What are the key properties of tert-butyl-[2-[(3-chlorophenyl)methyl]-3-[(4-nitrophenyl)sulfonylamino]-3-oxopropyl]carbamic acid?
tert-butyl-[2-[(3-chlorophenyl)methyl]-3-[(4-nitrophenyl)sulfonylamino]-3-oxopropyl]carbamic acid has a molecular weight of 497.96 g/mol, XLogP of 3.69, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[2-[(3-chlorophenyl)methyl]-3-[(4-nitrophenyl)sulfonylamino]-3-oxopropyl]carbamic acid is sourced from PubChem (CID 69020546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).