N-[(1Z)-1-[bromo(methyl)amino]-1-methoxybuta-1,3-dien-2-yl]methanesulfonamide

C7H13BrN2O3S — CID 166853107

IUPACN-[(1Z)-1-[bromo(methyl)amino]-1-methoxybuta-1,3-dien-2-yl]methanesulfonamide
SMILESC=C/C(NS(C)(=O)=O)=C(/OC)N(C)Br
InChIInChI=1S/C7H13BrN2O3S/c1-5-6(9-14(4,11)12)7(13-3)10(2)8/h5,9H,1H2,2-4H3/b7-6-
InChIKeyDAGZYLVITOCMPX-SREVYHEPSA-N
MW285.16 g/mol
LogP0.78
Rot. Bonds5

About N-[(1Z)-1-[bromo(methyl)amino]-1-methoxybuta-1,3-dien-2-yl]methanesulfonamide

N-[(1Z)-1-[bromo(methyl)amino]-1-methoxybuta-1,3-dien-2-yl]methanesulfonamide (PubChem CID 166853107) has the molecular formula C7H13BrN2O3S and a molecular weight of 285.16 g/mol. Its IUPAC name is N-[(1Z)-1-[bromo(methyl)amino]-1-methoxybuta-1,3-dien-2-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(1Z)-1-[bromo(methyl)amino]-1-methoxybuta-1,3-dien-2-yl]methanesulfonamide
PubChem CID166853107
Molecular FormulaC7H13BrN2O3S
Molecular Weight285.16 g/mol
Exact Mass283.98
IUPAC NameN-[(1Z)-1-[bromo(methyl)amino]-1-methoxybuta-1,3-dien-2-yl]methanesulfonamide
SMILESC=C/C(NS(C)(=O)=O)=C(/OC)N(C)Br
InChIInChI=1S/C7H13BrN2O3S/c1-5-6(9-14(4,11)12)7(13-3)10(2)8/h5,9H,1H2,2-4H3/b7-6-
InChIKeyDAGZYLVITOCMPX-SREVYHEPSA-N
XLogP0.78
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.16
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1Z)-1-[bromo(methyl)amino]-1-methoxybuta-1,3-dien-2-yl]methanesulfonamide?
The IUPAC name of N-[(1Z)-1-[bromo(methyl)amino]-1-methoxybuta-1,3-dien-2-yl]methanesulfonamide (CID 166853107) is N-[(1Z)-1-[bromo(methyl)amino]-1-methoxybuta-1,3-dien-2-yl]methanesulfonamide.
What is the SMILES notation for N-[(1Z)-1-[bromo(methyl)amino]-1-methoxybuta-1,3-dien-2-yl]methanesulfonamide?
The canonical SMILES for N-[(1Z)-1-[bromo(methyl)amino]-1-methoxybuta-1,3-dien-2-yl]methanesulfonamide is C=C/C(NS(C)(=O)=O)=C(/OC)N(C)Br.
What is the InChIKey of N-[(1Z)-1-[bromo(methyl)amino]-1-methoxybuta-1,3-dien-2-yl]methanesulfonamide?
The InChIKey is DAGZYLVITOCMPX-SREVYHEPSA-N. The full InChI is InChI=1S/C7H13BrN2O3S/c1-5-6(9-14(4,11)12)7(13-3)10(2)8/h5,9H,1H2,2-4H3/b7-6-.
What are the key properties of N-[(1Z)-1-[bromo(methyl)amino]-1-methoxybuta-1,3-dien-2-yl]methanesulfonamide?
N-[(1Z)-1-[bromo(methyl)amino]-1-methoxybuta-1,3-dien-2-yl]methanesulfonamide has a molecular weight of 285.16 g/mol, XLogP of 0.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1Z)-1-[bromo(methyl)amino]-1-methoxybuta-1,3-dien-2-yl]methanesulfonamide is sourced from PubChem (CID 166853107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).