N-(2-bromo-3-methoxypropyl)-N-methyl-1,1-dioxothiane-4-sulfonamide

C10H20BrNO5S2 — CID 80672658

IUPACN-(2-bromo-3-methoxypropyl)-N-methyl-1,1-dioxothiane-4-sulfonamide
SMILESCOCC(Br)CN(C)S(=O)(=O)C1CCS(=O)(=O)CC1
InChIInChI=1S/C10H20BrNO5S2/c1-12(7-9(11)8-17-2)19(15,16)10-3-5-18(13,14)6-4-10/h9-10H,3-8H2,1-2H3
InChIKeyDICJRVIODHLMJI-UHFFFAOYSA-N
MW378.31 g/mol
LogP0.24
Rot. Bonds6

About N-(2-bromo-3-methoxypropyl)-N-methyl-1,1-dioxothiane-4-sulfonamide

N-(2-bromo-3-methoxypropyl)-N-methyl-1,1-dioxothiane-4-sulfonamide (PubChem CID 80672658) has the molecular formula C10H20BrNO5S2 and a molecular weight of 378.31 g/mol. Its IUPAC name is N-(2-bromo-3-methoxypropyl)-N-methyl-1,1-dioxothiane-4-sulfonamide.

Molecular Properties

Compound NameN-(2-bromo-3-methoxypropyl)-N-methyl-1,1-dioxothiane-4-sulfonamide
PubChem CID80672658
Molecular FormulaC10H20BrNO5S2
Molecular Weight378.31 g/mol
Exact Mass377.00
IUPAC NameN-(2-bromo-3-methoxypropyl)-N-methyl-1,1-dioxothiane-4-sulfonamide
SMILESCOCC(Br)CN(C)S(=O)(=O)C1CCS(=O)(=O)CC1
InChIInChI=1S/C10H20BrNO5S2/c1-12(7-9(11)8-17-2)19(15,16)10-3-5-18(13,14)6-4-10/h9-10H,3-8H2,1-2H3
InChIKeyDICJRVIODHLMJI-UHFFFAOYSA-N
XLogP0.24
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.31
LogP ≤ 50.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-hydroxy-3-methoxypropyl)-N-methylcyclopropanesulfonamide
CID 64554742
N-(2-hydroxy-3-methoxypropyl)-N-methyloxane-4-sulfonamide
CID 62048631
N-(2-bromo-3-methoxypropyl)-N,3-dimethylbutane-1-sulfonamide
CID 80673815
N-(2-bromo-3-methoxypropyl)-N,2,2-trimethylpropane-1-sulfonamide
CID 80673178
3-[(1,1-dioxothian-4-yl)sulfonyl-ethylamino]butanoic acid
CID 62827612
N-(3-aminopropyl)-1,1-dioxo-N-propan-2-ylthiane-4-sulfonamide
CID 62086183
3-[(1,1-dioxothian-4-yl)sulfonyl-(2-methoxyethyl)amino]propanethioamide
CID 63287722
3-[(1,1-dioxothian-4-yl)sulfonyl-propan-2-ylamino]propanoic acid
CID 62084051
N-(2-bromo-3-methoxypropyl)-N,2-dimethylpyrazole-3-sulfonamide
CID 104710609
N-(2-bromo-3-methoxypropyl)-N-methyl-1-phenylmethanesulfonamide
CID 80673066
2-[butan-2-yl-(1,1-dioxothian-4-yl)sulfonylamino]acetic acid
CID 62083696
(3S)-N-butyl-N-methyl-1,1-dioxothiolane-3-sulfonamide
CID 40512968

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-3-methoxypropyl)-N-methyl-1,1-dioxothiane-4-sulfonamide?
The IUPAC name of N-(2-bromo-3-methoxypropyl)-N-methyl-1,1-dioxothiane-4-sulfonamide (CID 80672658) is N-(2-bromo-3-methoxypropyl)-N-methyl-1,1-dioxothiane-4-sulfonamide.
What is the SMILES notation for N-(2-bromo-3-methoxypropyl)-N-methyl-1,1-dioxothiane-4-sulfonamide?
The canonical SMILES for N-(2-bromo-3-methoxypropyl)-N-methyl-1,1-dioxothiane-4-sulfonamide is COCC(Br)CN(C)S(=O)(=O)C1CCS(=O)(=O)CC1.
What is the InChIKey of N-(2-bromo-3-methoxypropyl)-N-methyl-1,1-dioxothiane-4-sulfonamide?
The InChIKey is DICJRVIODHLMJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20BrNO5S2/c1-12(7-9(11)8-17-2)19(15,16)10-3-5-18(13,14)6-4-10/h9-10H,3-8H2,1-2H3.
What are the key properties of N-(2-bromo-3-methoxypropyl)-N-methyl-1,1-dioxothiane-4-sulfonamide?
N-(2-bromo-3-methoxypropyl)-N-methyl-1,1-dioxothiane-4-sulfonamide has a molecular weight of 378.31 g/mol, XLogP of 0.24, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-3-methoxypropyl)-N-methyl-1,1-dioxothiane-4-sulfonamide is sourced from PubChem (CID 80672658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).