tert-butyl N-(4-chlorophenyl)-N-[5-(iodomethyl)-1-sulfonyl-3,4-dihydro-2H-naphthalen-2-yl]carbamate

C22H23ClINO4S — CID 131745821

IUPACtert-butyl N-(4-chlorophenyl)-N-[5-(iodomethyl)-1-sulfonyl-3,4-dihydro-2H-naphthalen-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N(c1ccc(Cl)cc1)C1CCc2c(CI)cccc2C1=S(=O)=O
InChIInChI=1S/C22H23ClINO4S/c1-22(2,3)29-21(26)25(16-9-7-15(23)8-10-16)19-12-11-17-14(13-24)5-4-6-18(17)20(19)30(27)28/h4-10,19H,11-13H2,1-3H3
InChIKeyAYOKMAITYNHNNZ-UHFFFAOYSA-N
MW559.85 g/mol
LogP5.43
Rot. Bonds3

About tert-butyl N-(4-chlorophenyl)-N-[5-(iodomethyl)-1-sulfonyl-3,4-dihydro-2H-naphthalen-2-yl]carbamate

tert-butyl N-(4-chlorophenyl)-N-[5-(iodomethyl)-1-sulfonyl-3,4-dihydro-2H-naphthalen-2-yl]carbamate (PubChem CID 131745821) has the molecular formula C22H23ClINO4S and a molecular weight of 559.85 g/mol. Its IUPAC name is tert-butyl N-(4-chlorophenyl)-N-[5-(iodomethyl)-1-sulfonyl-3,4-dihydro-2H-naphthalen-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(4-chlorophenyl)-N-[5-(iodomethyl)-1-sulfonyl-3,4-dihydro-2H-naphthalen-2-yl]carbamate
PubChem CID131745821
Molecular FormulaC22H23ClINO4S
Molecular Weight559.85 g/mol
Exact Mass559.01
IUPAC Nametert-butyl N-(4-chlorophenyl)-N-[5-(iodomethyl)-1-sulfonyl-3,4-dihydro-2H-naphthalen-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N(c1ccc(Cl)cc1)C1CCc2c(CI)cccc2C1=S(=O)=O
InChIInChI=1S/C22H23ClINO4S/c1-22(2,3)29-21(26)25(16-9-7-15(23)8-10-16)19-12-11-17-14(13-24)5-4-6-18(17)20(19)30(27)28/h4-10,19H,11-13H2,1-3H3
InChIKeyAYOKMAITYNHNNZ-UHFFFAOYSA-N
XLogP5.43
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.85
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-bromo-N-(4-chlorophenyl)carbamate
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CID 167315647
(1S)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 58686812
tert-butyl N-(4-chlorophenyl)-N-(4-cyclopropyl-1,1,1-trifluoro-2-hydroxybut-3-yn-2-yl)carbamate
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tert-butyl N-(4-chlorophenyl)-N-[2-[3-[2-[2-(2-methylpropoxy)-5-oxocyclopenten-1-yl]ethyl]phenyl]-1-sulfonylethyl]carbamate
CID 140603221
tert-butyl [[3-[3-(4-chlorophenoxy)phenyl]cyclobutyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate
CID 23192883
tert-butyl N-[(2-bromo-3-chlorophenyl)methyl]-N-cyclopropylcarbamate
CID 162786554
tert-butyl N,N-bis(3-chlorophenyl)carbamate
CID 139244881
tert-butyl 4-(4-chloro-N-methylanilino)piperidine-1-carboxylate
CID 169123222
tert-butyl N-[(1R)-2,3-dihydro-1H-inden-1-yl]-N-(2-hydroxyethyl)carbamate
CID 99579006
tert-butyl N-(azepan-3-yl)-N-phenylcarbamate
CID 141141954
9H-fluoren-9-ylmethyl N-[(4-chlorophenyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(4-chlorophenyl)-N-[5-(iodomethyl)-1-sulfonyl-3,4-dihydro-2H-naphthalen-2-yl]carbamate?
The IUPAC name of tert-butyl N-(4-chlorophenyl)-N-[5-(iodomethyl)-1-sulfonyl-3,4-dihydro-2H-naphthalen-2-yl]carbamate (CID 131745821) is tert-butyl N-(4-chlorophenyl)-N-[5-(iodomethyl)-1-sulfonyl-3,4-dihydro-2H-naphthalen-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-(4-chlorophenyl)-N-[5-(iodomethyl)-1-sulfonyl-3,4-dihydro-2H-naphthalen-2-yl]carbamate?
The canonical SMILES for tert-butyl N-(4-chlorophenyl)-N-[5-(iodomethyl)-1-sulfonyl-3,4-dihydro-2H-naphthalen-2-yl]carbamate is CC(C)(C)OC(=O)N(c1ccc(Cl)cc1)C1CCc2c(CI)cccc2C1=S(=O)=O.
What is the InChIKey of tert-butyl N-(4-chlorophenyl)-N-[5-(iodomethyl)-1-sulfonyl-3,4-dihydro-2H-naphthalen-2-yl]carbamate?
The InChIKey is AYOKMAITYNHNNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClINO4S/c1-22(2,3)29-21(26)25(16-9-7-15(23)8-10-16)19-12-11-17-14(13-24)5-4-6-18(17)20(19)30(27)28/h4-10,19H,11-13H2,1-3H3.
What are the key properties of tert-butyl N-(4-chlorophenyl)-N-[5-(iodomethyl)-1-sulfonyl-3,4-dihydro-2H-naphthalen-2-yl]carbamate?
tert-butyl N-(4-chlorophenyl)-N-[5-(iodomethyl)-1-sulfonyl-3,4-dihydro-2H-naphthalen-2-yl]carbamate has a molecular weight of 559.85 g/mol, XLogP of 5.43, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(4-chlorophenyl)-N-[5-(iodomethyl)-1-sulfonyl-3,4-dihydro-2H-naphthalen-2-yl]carbamate is sourced from PubChem (CID 131745821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).