tert-butyl N-[2-(2-bromo-4-sulfamoylanilino)propyl]carbamate

C14H22BrN3O4S — CID 103388940

IUPACtert-butyl N-[2-(2-bromo-4-sulfamoylanilino)propyl]carbamate
SMILESCC(CNC(=O)OC(C)(C)C)Nc1ccc(S(N)(=O)=O)cc1Br
InChIInChI=1S/C14H22BrN3O4S/c1-9(8-17-13(19)22-14(2,3)4)18-12-6-5-10(7-11(12)15)23(16,20)21/h5-7,9,18H,8H2,1-4H3,(H,17,19)(H2,16,20,21)
InChIKeyDRHOLPRPIACTJT-UHFFFAOYSA-N
MW408.32 g/mol
LogP2.42
Rot. Bonds5

About tert-butyl N-[2-(2-bromo-4-sulfamoylanilino)propyl]carbamate

tert-butyl N-[2-(2-bromo-4-sulfamoylanilino)propyl]carbamate (PubChem CID 103388940) has the molecular formula C14H22BrN3O4S and a molecular weight of 408.32 g/mol. Its IUPAC name is tert-butyl N-[2-(2-bromo-4-sulfamoylanilino)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(2-bromo-4-sulfamoylanilino)propyl]carbamate
PubChem CID103388940
Molecular FormulaC14H22BrN3O4S
Molecular Weight408.32 g/mol
Exact Mass407.05
IUPAC Nametert-butyl N-[2-(2-bromo-4-sulfamoylanilino)propyl]carbamate
SMILESCC(CNC(=O)OC(C)(C)C)Nc1ccc(S(N)(=O)=O)cc1Br
InChIInChI=1S/C14H22BrN3O4S/c1-9(8-17-13(19)22-14(2,3)4)18-12-6-5-10(7-11(12)15)23(16,20)21/h5-7,9,18H,8H2,1-4H3,(H,17,19)(H2,16,20,21)
InChIKeyDRHOLPRPIACTJT-UHFFFAOYSA-N
XLogP2.42
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.32
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[2-(2-bromo-4-nitroanilino)propyl]carbamate
CID 103388887
tert-butyl N-[2-(2-bromo-4-cyanoanilino)propyl]carbamate
CID 103388556
tert-butyl N-[2-(2-bromo-5-fluoroanilino)propyl]carbamate
CID 107632654
3-bromo-4-(pentan-2-ylamino)benzenesulfonamide
CID 43745707
3-bromo-4-(propan-2-ylamino)benzenesulfonamide
CID 43745736
tert-butyl N-[2-(3-bromo-4-methylanilino)propyl]carbamate
CID 103389943
tert-butyl N-[2-(2-amino-5-sulfamoylanilino)ethyl]carbamate
CID 104932877
tert-butyl N-[2-(4-fluoro-2-methylanilino)propyl]carbamate
CID 103387299
tert-butyl N-[2-(3,5-dimethylanilino)propyl]carbamate
CID 103387276
tert-butyl N-[2-(2-iodo-4-sulfamoylanilino)-2-oxoethyl]carbamate
CID 10837460
tert-butyl N-[(E)-4-(2-amino-4-sulfamoylanilino)but-2-enyl]carbamate
CID 176857876
tert-butyl N-[2-[2-fluoro-5-(trifluoromethyl)anilino]propyl]carbamate
CID 103389891

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(2-bromo-4-sulfamoylanilino)propyl]carbamate?
The IUPAC name of tert-butyl N-[2-(2-bromo-4-sulfamoylanilino)propyl]carbamate (CID 103388940) is tert-butyl N-[2-(2-bromo-4-sulfamoylanilino)propyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(2-bromo-4-sulfamoylanilino)propyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(2-bromo-4-sulfamoylanilino)propyl]carbamate is CC(CNC(=O)OC(C)(C)C)Nc1ccc(S(N)(=O)=O)cc1Br.
What is the InChIKey of tert-butyl N-[2-(2-bromo-4-sulfamoylanilino)propyl]carbamate?
The InChIKey is DRHOLPRPIACTJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrN3O4S/c1-9(8-17-13(19)22-14(2,3)4)18-12-6-5-10(7-11(12)15)23(16,20)21/h5-7,9,18H,8H2,1-4H3,(H,17,19)(H2,16,20,21).
What are the key properties of tert-butyl N-[2-(2-bromo-4-sulfamoylanilino)propyl]carbamate?
tert-butyl N-[2-(2-bromo-4-sulfamoylanilino)propyl]carbamate has a molecular weight of 408.32 g/mol, XLogP of 2.42, 5 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-bromo-4-sulfamoylanilino)propyl]carbamate is sourced from PubChem (CID 103388940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).