tert-butyl N-[7-[(4-bromophenyl)sulfonylamino]heptyl]carbamate

C18H29BrN2O4S — CID 164863853

IUPACtert-butyl N-[7-[(4-bromophenyl)sulfonylamino]heptyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCCCCNS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C18H29BrN2O4S/c1-18(2,3)25-17(22)20-13-7-5-4-6-8-14-21-26(23,24)16-11-9-15(19)10-12-16/h9-12,21H,4-8,13-14H2,1-3H3,(H,20,22)
InChIKeyRAHIPQRKMKZMDQ-UHFFFAOYSA-N
MW449.41 g/mol
LogP4.20
Rot. Bonds10

About tert-butyl N-[7-[(4-bromophenyl)sulfonylamino]heptyl]carbamate

tert-butyl N-[7-[(4-bromophenyl)sulfonylamino]heptyl]carbamate (PubChem CID 164863853) has the molecular formula C18H29BrN2O4S and a molecular weight of 449.41 g/mol. Its IUPAC name is tert-butyl N-[7-[(4-bromophenyl)sulfonylamino]heptyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[7-[(4-bromophenyl)sulfonylamino]heptyl]carbamate
PubChem CID164863853
Molecular FormulaC18H29BrN2O4S
Molecular Weight449.41 g/mol
Exact Mass448.10
IUPAC Nametert-butyl N-[7-[(4-bromophenyl)sulfonylamino]heptyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCCCCNS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C18H29BrN2O4S/c1-18(2,3)25-17(22)20-13-7-5-4-6-8-14-21-26(23,24)16-11-9-15(19)10-12-16/h9-12,21H,4-8,13-14H2,1-3H3,(H,20,22)
InChIKeyRAHIPQRKMKZMDQ-UHFFFAOYSA-N
XLogP4.20
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.41
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[7-[(4-bromophenyl)sulfonylamino]heptyl]carbamate?
The IUPAC name of tert-butyl N-[7-[(4-bromophenyl)sulfonylamino]heptyl]carbamate (CID 164863853) is tert-butyl N-[7-[(4-bromophenyl)sulfonylamino]heptyl]carbamate.
What is the SMILES notation for tert-butyl N-[7-[(4-bromophenyl)sulfonylamino]heptyl]carbamate?
The canonical SMILES for tert-butyl N-[7-[(4-bromophenyl)sulfonylamino]heptyl]carbamate is CC(C)(C)OC(=O)NCCCCCCCNS(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of tert-butyl N-[7-[(4-bromophenyl)sulfonylamino]heptyl]carbamate?
The InChIKey is RAHIPQRKMKZMDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29BrN2O4S/c1-18(2,3)25-17(22)20-13-7-5-4-6-8-14-21-26(23,24)16-11-9-15(19)10-12-16/h9-12,21H,4-8,13-14H2,1-3H3,(H,20,22).
What are the key properties of tert-butyl N-[7-[(4-bromophenyl)sulfonylamino]heptyl]carbamate?
tert-butyl N-[7-[(4-bromophenyl)sulfonylamino]heptyl]carbamate has a molecular weight of 449.41 g/mol, XLogP of 4.20, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[7-[(4-bromophenyl)sulfonylamino]heptyl]carbamate is sourced from PubChem (CID 164863853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).