tert-butyl N-[5-[(4-phenoxyphenyl)sulfonylamino]pentyl]carbamate

C22H30N2O5S — CID 66727891

IUPACtert-butyl N-[5-[(4-phenoxyphenyl)sulfonylamino]pentyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCCNS(=O)(=O)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C22H30N2O5S/c1-22(2,3)29-21(25)23-16-8-5-9-17-24-30(26,27)20-14-12-19(13-15-20)28-18-10-6-4-7-11-18/h4,6-7,10-15,24H,5,8-9,16-17H2,1-3H3,(H,23,25)
InChIKeyIQKADPJTNADSRI-UHFFFAOYSA-N
MW434.56 g/mol
LogP4.45
Rot. Bonds10

About tert-butyl N-[5-[(4-phenoxyphenyl)sulfonylamino]pentyl]carbamate

tert-butyl N-[5-[(4-phenoxyphenyl)sulfonylamino]pentyl]carbamate (PubChem CID 66727891) has the molecular formula C22H30N2O5S and a molecular weight of 434.56 g/mol. Its IUPAC name is tert-butyl N-[5-[(4-phenoxyphenyl)sulfonylamino]pentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[(4-phenoxyphenyl)sulfonylamino]pentyl]carbamate
PubChem CID66727891
Molecular FormulaC22H30N2O5S
Molecular Weight434.56 g/mol
Exact Mass434.19
IUPAC Nametert-butyl N-[5-[(4-phenoxyphenyl)sulfonylamino]pentyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCCNS(=O)(=O)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C22H30N2O5S/c1-22(2,3)29-21(25)23-16-8-5-9-17-24-30(26,27)20-14-12-19(13-15-20)28-18-10-6-4-7-11-18/h4,6-7,10-15,24H,5,8-9,16-17H2,1-3H3,(H,23,25)
InChIKeyIQKADPJTNADSRI-UHFFFAOYSA-N
XLogP4.45
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.56
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[7-[(4-bromophenyl)sulfonylamino]heptyl]carbamate
CID 164863853
N-(5-aminopentyl)-4-phenoxybenzenesulfonamide
CID 58080264
tert-butyl N-[2-[(4-phenoxybenzoyl)amino]ethyl]carbamate
CID 16735191
N-(4-aminobutyl)-4-phenoxybenzenesulfonamide;tert-butyl N-(4-aminobutyl)carbamate;tert-butyl N-[4-[(4-phenoxyphenyl)sulfonylamino]butyl]carbamate;N-[6-di(propan-2-yloxy)phosphoryl-6-oxohexyl]-4-phenoxybenzenesulfonamide;4-phenoxybenzenesulfonyl chloride;2-[(4-phenoxyphenyl)sulfonylamino]ethylcarbamoylphosphonic acid;4-(4-phenoxyphenyl)sulfonylbutylcarbamoylphosphonic acid;2,2,2-trifluoroacetic acid
CID 159316604
(2S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid
CID 54264937
tert-butyl N-[7-[2-[(2-nitrophenyl)sulfonylamino]ethylamino]heptyl]carbamate
CID 11282551
benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 15286885
tert-butyl N-[6-(benzylamino)hexyl]carbamate
CID 10913810
tert-butyl N-[3-(benzenesulfonylsulfanyl)propyl]carbamate
CID 166132393
tert-butyl N-[3-[4-(methylsulfamoyl)anilino]propyl]carbamate
CID 103821850
ethoxy-[ethyl-[6-[(4-phenoxyphenyl)sulfonylamino]hexyl]carbamoyl]phosphinic acid
CID 87127080
N-[3-(2-methoxyphenyl)propyl]-4-phenoxybenzenesulfonamide
CID 28567796

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[(4-phenoxyphenyl)sulfonylamino]pentyl]carbamate?
The IUPAC name of tert-butyl N-[5-[(4-phenoxyphenyl)sulfonylamino]pentyl]carbamate (CID 66727891) is tert-butyl N-[5-[(4-phenoxyphenyl)sulfonylamino]pentyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[(4-phenoxyphenyl)sulfonylamino]pentyl]carbamate?
The canonical SMILES for tert-butyl N-[5-[(4-phenoxyphenyl)sulfonylamino]pentyl]carbamate is CC(C)(C)OC(=O)NCCCCCNS(=O)(=O)c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of tert-butyl N-[5-[(4-phenoxyphenyl)sulfonylamino]pentyl]carbamate?
The InChIKey is IQKADPJTNADSRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O5S/c1-22(2,3)29-21(25)23-16-8-5-9-17-24-30(26,27)20-14-12-19(13-15-20)28-18-10-6-4-7-11-18/h4,6-7,10-15,24H,5,8-9,16-17H2,1-3H3,(H,23,25).
What are the key properties of tert-butyl N-[5-[(4-phenoxyphenyl)sulfonylamino]pentyl]carbamate?
tert-butyl N-[5-[(4-phenoxyphenyl)sulfonylamino]pentyl]carbamate has a molecular weight of 434.56 g/mol, XLogP of 4.45, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[(4-phenoxyphenyl)sulfonylamino]pentyl]carbamate is sourced from PubChem (CID 66727891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).