1-(4-bromophenyl)-N-[[(2S)-oxolan-2-yl]methyl]methanesulfonamide

C12H16BrNO3S — CID 27210861

IUPAC1-(4-bromophenyl)-N-[[(2S)-oxolan-2-yl]methyl]methanesulfonamide
SMILESO=S(=O)(Cc1ccc(Br)cc1)NC[C@@H]1CCCO1
InChIInChI=1S/C12H16BrNO3S/c13-11-5-3-10(4-6-11)9-18(15,16)14-8-12-2-1-7-17-12/h3-6,12,14H,1-2,7-9H2/t12-/m0/s1
InChIKeyIEELLQHHXXQJRH-LBPRGKRZSA-N
MW334.24 g/mol
LogP2.05
Rot. Bonds5

About 1-(4-bromophenyl)-N-[[(2S)-oxolan-2-yl]methyl]methanesulfonamide

1-(4-bromophenyl)-N-[[(2S)-oxolan-2-yl]methyl]methanesulfonamide (PubChem CID 27210861) has the molecular formula C12H16BrNO3S and a molecular weight of 334.24 g/mol. Its IUPAC name is 1-(4-bromophenyl)-N-[[(2S)-oxolan-2-yl]methyl]methanesulfonamide.

Molecular Properties

Compound Name1-(4-bromophenyl)-N-[[(2S)-oxolan-2-yl]methyl]methanesulfonamide
PubChem CID27210861
Molecular FormulaC12H16BrNO3S
Molecular Weight334.24 g/mol
Exact Mass333.00
IUPAC Name1-(4-bromophenyl)-N-[[(2S)-oxolan-2-yl]methyl]methanesulfonamide
SMILESO=S(=O)(Cc1ccc(Br)cc1)NC[C@@H]1CCCO1
InChIInChI=1S/C12H16BrNO3S/c13-11-5-3-10(4-6-11)9-18(15,16)14-8-12-2-1-7-17-12/h3-6,12,14H,1-2,7-9H2/t12-/m0/s1
InChIKeyIEELLQHHXXQJRH-LBPRGKRZSA-N
XLogP2.05
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.24
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-methylphenyl)-N-[[(2R)-oxolan-2-yl]methyl]methanesulfonamide
CID 30842118
3-bromo-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide
CID 31481223
1-(2,6-dichlorophenyl)-N-[[(2S)-oxolan-2-yl]methyl]methanesulfonamide
CID 27245579
4-bromo-2-chloro-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 42999359
1-chloro-N-(oxolan-2-ylmethyl)methanesulfonamide
CID 63665339
4-(benzylsulfonylamino)-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 2963217
3-bromo-N-(oxan-2-ylmethyl)benzenesulfonamide
CID 47406414
1-[2-(4-bromophenyl)ethyl]-3-(oxolan-2-ylmethyl)urea
CID 108902262
2-[(4-bromophenyl)sulfonylmethyl]oxolane
CID 15474559
4-[(4-bromophenoxy)methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 1226327
N-[(4-chlorophenyl)methyl]-2-[[(2S)-oxolan-2-yl]methylsulfamoyl]acetamide
CID 95154808
2-(3,4-dimethoxyphenyl)-N-(oxolan-2-ylmethyl)ethanesulfonamide
CID 110673780

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-N-[[(2S)-oxolan-2-yl]methyl]methanesulfonamide?
The IUPAC name of 1-(4-bromophenyl)-N-[[(2S)-oxolan-2-yl]methyl]methanesulfonamide (CID 27210861) is 1-(4-bromophenyl)-N-[[(2S)-oxolan-2-yl]methyl]methanesulfonamide.
What is the SMILES notation for 1-(4-bromophenyl)-N-[[(2S)-oxolan-2-yl]methyl]methanesulfonamide?
The canonical SMILES for 1-(4-bromophenyl)-N-[[(2S)-oxolan-2-yl]methyl]methanesulfonamide is O=S(=O)(Cc1ccc(Br)cc1)NC[C@@H]1CCCO1.
What is the InChIKey of 1-(4-bromophenyl)-N-[[(2S)-oxolan-2-yl]methyl]methanesulfonamide?
The InChIKey is IEELLQHHXXQJRH-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H16BrNO3S/c13-11-5-3-10(4-6-11)9-18(15,16)14-8-12-2-1-7-17-12/h3-6,12,14H,1-2,7-9H2/t12-/m0/s1.
What are the key properties of 1-(4-bromophenyl)-N-[[(2S)-oxolan-2-yl]methyl]methanesulfonamide?
1-(4-bromophenyl)-N-[[(2S)-oxolan-2-yl]methyl]methanesulfonamide has a molecular weight of 334.24 g/mol, XLogP of 2.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-N-[[(2S)-oxolan-2-yl]methyl]methanesulfonamide is sourced from PubChem (CID 27210861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).