N-(4-bromophenyl)-1-(1,1-dioxothian-3-yl)methanesulfonamide

C12H16BrNO4S2 — CID 154759590

IUPACN-(4-bromophenyl)-1-(1,1-dioxothian-3-yl)methanesulfonamide
SMILESO=S1(=O)CCCC(CS(=O)(=O)Nc2ccc(Br)cc2)C1
InChIInChI=1S/C12H16BrNO4S2/c13-11-3-5-12(6-4-11)14-20(17,18)9-10-2-1-7-19(15,16)8-10/h3-6,10,14H,1-2,7-9H2
InChIKeyARARJKHDTDVHDD-UHFFFAOYSA-N
MW382.30 g/mol
LogP2.02
Rot. Bonds4

About N-(4-bromophenyl)-1-(1,1-dioxothian-3-yl)methanesulfonamide

N-(4-bromophenyl)-1-(1,1-dioxothian-3-yl)methanesulfonamide (PubChem CID 154759590) has the molecular formula C12H16BrNO4S2 and a molecular weight of 382.30 g/mol. Its IUPAC name is N-(4-bromophenyl)-1-(1,1-dioxothian-3-yl)methanesulfonamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-1-(1,1-dioxothian-3-yl)methanesulfonamide
PubChem CID154759590
Molecular FormulaC12H16BrNO4S2
Molecular Weight382.30 g/mol
Exact Mass380.97
IUPAC NameN-(4-bromophenyl)-1-(1,1-dioxothian-3-yl)methanesulfonamide
SMILESO=S1(=O)CCCC(CS(=O)(=O)Nc2ccc(Br)cc2)C1
InChIInChI=1S/C12H16BrNO4S2/c13-11-3-5-12(6-4-11)14-20(17,18)9-10-2-1-7-19(15,16)8-10/h3-6,10,14H,1-2,7-9H2
InChIKeyARARJKHDTDVHDD-UHFFFAOYSA-N
XLogP2.02
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.30
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-(bromomethyl)phenyl]-1-cyclopropylmethanesulfonamide
CID 114296744
N-(3-amino-4-bromophenyl)-1-cyclohexylmethanesulfonamide
CID 79767508
N-(4-bromo-3-fluorophenyl)-1-cyclohexylmethanesulfonamide
CID 65431066
N-(4-bromophenyl)-2-[(1,1-dioxothiolan-3-yl)methylamino]acetamide
CID 61058649
1-cyclohexyl-N-[4-(N-hydroxy-C-methylcarbonimidoyl)phenyl]methanesulfonamide
CID 76904451
4-(cyclopropylmethylsulfonylamino)benzenecarboximidamide
CID 64989100
N-(4-bromo-3-chlorophenyl)-1-piperidin-3-ylmethanesulfonamide
CID 107613659
N-(3-bromo-5-methylphenyl)-1-piperidin-3-ylmethanesulfonamide
CID 107584272
5-(cyclohexylmethylsulfonylamino)-2-methylbenzoic acid
CID 63653860
(3S)-3-(chloromethyl)thiane 1,1-dioxide
CID 124510199
1-cyclohexyl-N-[3-(hydroxymethyl)phenyl]methanesulfonamide
CID 61453827
2-cyclobutyl-N-[4-(hydroxymethyl)phenyl]ethanesulfonamide
CID 112746969

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-1-(1,1-dioxothian-3-yl)methanesulfonamide?
The IUPAC name of N-(4-bromophenyl)-1-(1,1-dioxothian-3-yl)methanesulfonamide (CID 154759590) is N-(4-bromophenyl)-1-(1,1-dioxothian-3-yl)methanesulfonamide.
What is the SMILES notation for N-(4-bromophenyl)-1-(1,1-dioxothian-3-yl)methanesulfonamide?
The canonical SMILES for N-(4-bromophenyl)-1-(1,1-dioxothian-3-yl)methanesulfonamide is O=S1(=O)CCCC(CS(=O)(=O)Nc2ccc(Br)cc2)C1.
What is the InChIKey of N-(4-bromophenyl)-1-(1,1-dioxothian-3-yl)methanesulfonamide?
The InChIKey is ARARJKHDTDVHDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO4S2/c13-11-3-5-12(6-4-11)14-20(17,18)9-10-2-1-7-19(15,16)8-10/h3-6,10,14H,1-2,7-9H2.
What are the key properties of N-(4-bromophenyl)-1-(1,1-dioxothian-3-yl)methanesulfonamide?
N-(4-bromophenyl)-1-(1,1-dioxothian-3-yl)methanesulfonamide has a molecular weight of 382.30 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-1-(1,1-dioxothian-3-yl)methanesulfonamide is sourced from PubChem (CID 154759590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).