2-(2-chlorophenyl)ethyl N-tert-butyl-N-[5-oxo-5-(7-sulfamoyl-2,3-dihydro-1H-inden-5-yl)pentyl]carbamate

C27H35ClN2O5S — CID 91566797

IUPAC2-(2-chlorophenyl)ethyl N-tert-butyl-N-[5-oxo-5-(7-sulfamoyl-2,3-dihydro-1H-inden-5-yl)pentyl]carbamate
SMILESCC(C)(C)N(CCCCC(=O)c1cc2c(c(S(N)(=O)=O)c1)CCC2)C(=O)OCCc1ccccc1Cl
InChIInChI=1S/C27H35ClN2O5S/c1-27(2,3)30(26(32)35-16-14-19-9-4-5-12-23(19)28)15-7-6-13-24(31)21-17-20-10-8-11-22(20)25(18-21)36(29,33)34/h4-5,9,12,17-18H,6-8,10-11,13-16H2,1-3H3,(H2,29,33,34)
InChIKeyHGQABKTYKJHMMG-UHFFFAOYSA-N
MW535.11 g/mol
LogP5.31
Rot. Bonds10

About 2-(2-chlorophenyl)ethyl N-tert-butyl-N-[5-oxo-5-(7-sulfamoyl-2,3-dihydro-1H-inden-5-yl)pentyl]carbamate

2-(2-chlorophenyl)ethyl N-tert-butyl-N-[5-oxo-5-(7-sulfamoyl-2,3-dihydro-1H-inden-5-yl)pentyl]carbamate (PubChem CID 91566797) has the molecular formula C27H35ClN2O5S and a molecular weight of 535.11 g/mol. Its IUPAC name is 2-(2-chlorophenyl)ethyl N-tert-butyl-N-[5-oxo-5-(7-sulfamoyl-2,3-dihydro-1H-inden-5-yl)pentyl]carbamate.

Molecular Properties

Compound Name2-(2-chlorophenyl)ethyl N-tert-butyl-N-[5-oxo-5-(7-sulfamoyl-2,3-dihydro-1H-inden-5-yl)pentyl]carbamate
PubChem CID91566797
Molecular FormulaC27H35ClN2O5S
Molecular Weight535.11 g/mol
Exact Mass534.20
IUPAC Name2-(2-chlorophenyl)ethyl N-tert-butyl-N-[5-oxo-5-(7-sulfamoyl-2,3-dihydro-1H-inden-5-yl)pentyl]carbamate
SMILESCC(C)(C)N(CCCCC(=O)c1cc2c(c(S(N)(=O)=O)c1)CCC2)C(=O)OCCc1ccccc1Cl
InChIInChI=1S/C27H35ClN2O5S/c1-27(2,3)30(26(32)35-16-14-19-9-4-5-12-23(19)28)15-7-6-13-24(31)21-17-20-10-8-11-22(20)25(18-21)36(29,33)34/h4-5,9,12,17-18H,6-8,10-11,13-16H2,1-3H3,(H2,29,33,34)
InChIKeyHGQABKTYKJHMMG-UHFFFAOYSA-N
XLogP5.31
TPSA106.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.11
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)ethyl N-tert-butyl-N-[5-oxo-5-(7-sulfamoyl-2,3-dihydro-1H-inden-5-yl)pentyl]carbamate?
The IUPAC name of 2-(2-chlorophenyl)ethyl N-tert-butyl-N-[5-oxo-5-(7-sulfamoyl-2,3-dihydro-1H-inden-5-yl)pentyl]carbamate (CID 91566797) is 2-(2-chlorophenyl)ethyl N-tert-butyl-N-[5-oxo-5-(7-sulfamoyl-2,3-dihydro-1H-inden-5-yl)pentyl]carbamate.
What is the SMILES notation for 2-(2-chlorophenyl)ethyl N-tert-butyl-N-[5-oxo-5-(7-sulfamoyl-2,3-dihydro-1H-inden-5-yl)pentyl]carbamate?
The canonical SMILES for 2-(2-chlorophenyl)ethyl N-tert-butyl-N-[5-oxo-5-(7-sulfamoyl-2,3-dihydro-1H-inden-5-yl)pentyl]carbamate is CC(C)(C)N(CCCCC(=O)c1cc2c(c(S(N)(=O)=O)c1)CCC2)C(=O)OCCc1ccccc1Cl.
What is the InChIKey of 2-(2-chlorophenyl)ethyl N-tert-butyl-N-[5-oxo-5-(7-sulfamoyl-2,3-dihydro-1H-inden-5-yl)pentyl]carbamate?
The InChIKey is HGQABKTYKJHMMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35ClN2O5S/c1-27(2,3)30(26(32)35-16-14-19-9-4-5-12-23(19)28)15-7-6-13-24(31)21-17-20-10-8-11-22(20)25(18-21)36(29,33)34/h4-5,9,12,17-18H,6-8,10-11,13-16H2,1-3H3,(H2,29,33,34).
What are the key properties of 2-(2-chlorophenyl)ethyl N-tert-butyl-N-[5-oxo-5-(7-sulfamoyl-2,3-dihydro-1H-inden-5-yl)pentyl]carbamate?
2-(2-chlorophenyl)ethyl N-tert-butyl-N-[5-oxo-5-(7-sulfamoyl-2,3-dihydro-1H-inden-5-yl)pentyl]carbamate has a molecular weight of 535.11 g/mol, XLogP of 5.31, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)ethyl N-tert-butyl-N-[5-oxo-5-(7-sulfamoyl-2,3-dihydro-1H-inden-5-yl)pentyl]carbamate is sourced from PubChem (CID 91566797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).