N-[3-(chloromethyl)phenyl]-1-(oxolan-2-yl)methanesulfonamide

C12H16ClNO3S — CID 65033474

IUPACN-[3-(chloromethyl)phenyl]-1-(oxolan-2-yl)methanesulfonamide
SMILESO=S(=O)(CC1CCCO1)Nc1cccc(CCl)c1
InChIInChI=1S/C12H16ClNO3S/c13-8-10-3-1-4-11(7-10)14-18(15,16)9-12-5-2-6-17-12/h1,3-4,7,12,14H,2,5-6,8-9H2
InChIKeyAJUUHFAXMBCRHU-UHFFFAOYSA-N
MW289.78 g/mol
LogP2.35
Rot. Bonds5

About N-[3-(chloromethyl)phenyl]-1-(oxolan-2-yl)methanesulfonamide

N-[3-(chloromethyl)phenyl]-1-(oxolan-2-yl)methanesulfonamide (PubChem CID 65033474) has the molecular formula C12H16ClNO3S and a molecular weight of 289.78 g/mol. Its IUPAC name is N-[3-(chloromethyl)phenyl]-1-(oxolan-2-yl)methanesulfonamide.

Molecular Properties

Compound NameN-[3-(chloromethyl)phenyl]-1-(oxolan-2-yl)methanesulfonamide
PubChem CID65033474
Molecular FormulaC12H16ClNO3S
Molecular Weight289.78 g/mol
Exact Mass289.05
IUPAC NameN-[3-(chloromethyl)phenyl]-1-(oxolan-2-yl)methanesulfonamide
SMILESO=S(=O)(CC1CCCO1)Nc1cccc(CCl)c1
InChIInChI=1S/C12H16ClNO3S/c13-8-10-3-1-4-11(7-10)14-18(15,16)9-12-5-2-6-17-12/h1,3-4,7,12,14H,2,5-6,8-9H2
InChIKeyAJUUHFAXMBCRHU-UHFFFAOYSA-N
XLogP2.35
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.78
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(oxolan-2-yl)-N-[3-[(propan-2-ylamino)methyl]phenyl]methanesulfonamide
CID 106911397
N-(3-cyanophenyl)-1-(oxolan-2-yl)methanesulfonamide
CID 63247332
N-(4-amino-3-methylphenyl)-1-(oxolan-2-yl)methanesulfonamide
CID 63246840
N-(3-chloro-4-methoxyphenyl)-1-[(2R)-oxan-2-yl]methanesulfonamide
CID 95339490
4-(oxolan-2-ylmethylsulfonylamino)benzenesulfonamide
CID 63247383
2-[4-(oxolan-2-ylmethylsulfonylamino)phenyl]acetic acid
CID 63246519
N-[[3-(bromomethyl)phenyl]methyl]-1-(oxolan-2-yl)methanesulfonamide
CID 114298048
N-(1-benzyl-6-oxo-3-pyridinyl)-1-(oxan-2-yl)methanesulfonamide
CID 167960042
N-(4-amino-2-chlorophenyl)-1-(oxolan-2-yl)methanesulfonamide
CID 63246560
N-(2-chloro-4-iodophenyl)-1-(oxolan-2-yl)methanesulfonamide
CID 113238115
2-(oxolan-2-ylmethylsulfonylamino)benzenesulfonyl fluoride
CID 116814305
N-[2-(bromomethyl)phenyl]-1-(oxolan-2-yl)methanesulfonamide
CID 113271470

Frequently Asked Questions

What is the IUPAC name of N-[3-(chloromethyl)phenyl]-1-(oxolan-2-yl)methanesulfonamide?
The IUPAC name of N-[3-(chloromethyl)phenyl]-1-(oxolan-2-yl)methanesulfonamide (CID 65033474) is N-[3-(chloromethyl)phenyl]-1-(oxolan-2-yl)methanesulfonamide.
What is the SMILES notation for N-[3-(chloromethyl)phenyl]-1-(oxolan-2-yl)methanesulfonamide?
The canonical SMILES for N-[3-(chloromethyl)phenyl]-1-(oxolan-2-yl)methanesulfonamide is O=S(=O)(CC1CCCO1)Nc1cccc(CCl)c1.
What is the InChIKey of N-[3-(chloromethyl)phenyl]-1-(oxolan-2-yl)methanesulfonamide?
The InChIKey is AJUUHFAXMBCRHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO3S/c13-8-10-3-1-4-11(7-10)14-18(15,16)9-12-5-2-6-17-12/h1,3-4,7,12,14H,2,5-6,8-9H2.
What are the key properties of N-[3-(chloromethyl)phenyl]-1-(oxolan-2-yl)methanesulfonamide?
N-[3-(chloromethyl)phenyl]-1-(oxolan-2-yl)methanesulfonamide has a molecular weight of 289.78 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(chloromethyl)phenyl]-1-(oxolan-2-yl)methanesulfonamide is sourced from PubChem (CID 65033474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).