tert-butyl N-[2-(2-iodo-4-sulfamoylanilino)-2-oxoethyl]carbamate

C13H18IN3O5S — CID 10837460

IUPACtert-butyl N-[2-(2-iodo-4-sulfamoylanilino)-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)Nc1ccc(S(N)(=O)=O)cc1I
InChIInChI=1S/C13H18IN3O5S/c1-13(2,3)22-12(19)16-7-11(18)17-10-5-4-8(6-9(10)14)23(15,20)21/h4-6H,7H2,1-3H3,(H,16,19)(H,17,18)(H2,15,20,21)
InChIKeyDXTOYRNZWVFCFG-UHFFFAOYSA-N
MW455.27 g/mol
LogP1.40
Rot. Bonds4

About tert-butyl N-[2-(2-iodo-4-sulfamoylanilino)-2-oxoethyl]carbamate

tert-butyl N-[2-(2-iodo-4-sulfamoylanilino)-2-oxoethyl]carbamate (PubChem CID 10837460) has the molecular formula C13H18IN3O5S and a molecular weight of 455.27 g/mol. Its IUPAC name is tert-butyl N-[2-(2-iodo-4-sulfamoylanilino)-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(2-iodo-4-sulfamoylanilino)-2-oxoethyl]carbamate
PubChem CID10837460
Molecular FormulaC13H18IN3O5S
Molecular Weight455.27 g/mol
Exact Mass455.00
IUPAC Nametert-butyl N-[2-(2-iodo-4-sulfamoylanilino)-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)Nc1ccc(S(N)(=O)=O)cc1I
InChIInChI=1S/C13H18IN3O5S/c1-13(2,3)22-12(19)16-7-11(18)17-10-5-4-8(6-9(10)14)23(15,20)21/h4-6H,7H2,1-3H3,(H,16,19)(H,17,18)(H2,15,20,21)
InChIKeyDXTOYRNZWVFCFG-UHFFFAOYSA-N
XLogP1.40
TPSA127.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.27
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-(2-iodo-4-sulfamoylanilino)-3-oxopropyl]carbamate
CID 10742938
tert-butyl N-[3-(2-chloro-4-sulfamoylanilino)-3-oxopropyl]carbamate
CID 10667340
tert-butyl N-[2-(2-amino-5-sulfamoylanilino)ethyl]carbamate
CID 104932877
tert-butyl N-[(E)-4-(2-amino-4-sulfamoylanilino)but-2-enyl]carbamate
CID 176857876
tert-butyl N-[2-(2-bromo-4-sulfamoylanilino)propyl]carbamate
CID 103388940
tert-butyl N-[2-(2-fluoro-4-hydroxyanilino)-2-oxoethyl]carbamate
CID 165341337
tert-butyl N-[2-oxo-2-[[4-(4-sulfamoylanilino)pyrimidin-2-yl]amino]ethyl]carbamate
CID 10645900
tert-butyl N-[2-(5-fluoro-2-methylanilino)-2-oxoethyl]carbamate
CID 47451260
tert-butyl N-[2-(2,4-dimethoxyanilino)-2-oxoethyl]carbamate
CID 75526718
tert-butyl N-[2-oxo-2-[[2-oxo-2-[[4-(4-sulfamoylanilino)pyrimidin-2-yl]amino]ethyl]amino]ethyl]carbamate
CID 10552698
tert-butyl N-[4-oxo-4-(4-sulfamoylanilino)butyl]carbamate
CID 118707459
tert-butyl N-[2-(2-chloro-4-methoxyanilino)-2-oxoethyl]carbamate
CID 86860346

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(2-iodo-4-sulfamoylanilino)-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(2-iodo-4-sulfamoylanilino)-2-oxoethyl]carbamate (CID 10837460) is tert-butyl N-[2-(2-iodo-4-sulfamoylanilino)-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(2-iodo-4-sulfamoylanilino)-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(2-iodo-4-sulfamoylanilino)-2-oxoethyl]carbamate is CC(C)(C)OC(=O)NCC(=O)Nc1ccc(S(N)(=O)=O)cc1I.
What is the InChIKey of tert-butyl N-[2-(2-iodo-4-sulfamoylanilino)-2-oxoethyl]carbamate?
The InChIKey is DXTOYRNZWVFCFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18IN3O5S/c1-13(2,3)22-12(19)16-7-11(18)17-10-5-4-8(6-9(10)14)23(15,20)21/h4-6H,7H2,1-3H3,(H,16,19)(H,17,18)(H2,15,20,21).
What are the key properties of tert-butyl N-[2-(2-iodo-4-sulfamoylanilino)-2-oxoethyl]carbamate?
tert-butyl N-[2-(2-iodo-4-sulfamoylanilino)-2-oxoethyl]carbamate has a molecular weight of 455.27 g/mol, XLogP of 1.40, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(2-iodo-4-sulfamoylanilino)-2-oxoethyl]carbamate is sourced from PubChem (CID 10837460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).