N-[[1-(hydroxymethyl)cyclopropyl]methyl]-4-methylsulfonylbenzenesulfonamide

C12H17NO5S2 — CID 115455389

IUPACN-[[1-(hydroxymethyl)cyclopropyl]methyl]-4-methylsulfonylbenzenesulfonamide
SMILESCS(=O)(=O)c1ccc(S(=O)(=O)NCC2(CO)CC2)cc1
InChIInChI=1S/C12H17NO5S2/c1-19(15,16)10-2-4-11(5-3-10)20(17,18)13-8-12(9-14)6-7-12/h2-5,13-14H,6-9H2,1H3
InChIKeySJNOLNDSECNANC-UHFFFAOYSA-N
MW319.40 g/mol
LogP0.14
Rot. Bonds6

About N-[[1-(hydroxymethyl)cyclopropyl]methyl]-4-methylsulfonylbenzenesulfonamide

N-[[1-(hydroxymethyl)cyclopropyl]methyl]-4-methylsulfonylbenzenesulfonamide (PubChem CID 115455389) has the molecular formula C12H17NO5S2 and a molecular weight of 319.40 g/mol. Its IUPAC name is N-[[1-(hydroxymethyl)cyclopropyl]methyl]-4-methylsulfonylbenzenesulfonamide.

Molecular Properties

Compound NameN-[[1-(hydroxymethyl)cyclopropyl]methyl]-4-methylsulfonylbenzenesulfonamide
PubChem CID115455389
Molecular FormulaC12H17NO5S2
Molecular Weight319.40 g/mol
Exact Mass319.05
IUPAC NameN-[[1-(hydroxymethyl)cyclopropyl]methyl]-4-methylsulfonylbenzenesulfonamide
SMILESCS(=O)(=O)c1ccc(S(=O)(=O)NCC2(CO)CC2)cc1
InChIInChI=1S/C12H17NO5S2/c1-19(15,16)10-2-4-11(5-3-10)20(17,18)13-8-12(9-14)6-7-12/h2-5,13-14H,6-9H2,1H3
InChIKeySJNOLNDSECNANC-UHFFFAOYSA-N
XLogP0.14
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 50.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[4-(hydroxymethyl)oxan-4-yl]methyl]-4-methylbenzenesulfonamide
CID 110292782
N-[4-[[1-(hydroxymethyl)cyclopentyl]methylsulfamoyl]phenyl]acetamide
CID 110642376
N-[[1-(hydroxymethyl)cyclohexyl]methyl]-4-methoxybenzenesulfonamide
CID 110292626
N-[4-[[1-(hydroxymethyl)cyclohexyl]methylsulfamoyl]phenyl]acetamide
CID 110292661
N-[[1-(hydroxymethyl)cyclopropyl]methyl]-2,3-dihydro-1H-indene-5-sulfonamide
CID 110416948
N-[[1-(hydroxymethyl)cyclohexyl]methyl]-4-propan-2-yloxybenzenesulfonamide
CID 110292678
4-amino-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-methoxybenzenesulfonamide
CID 115454056
4-hydroxy-N-[(1-propylcyclopropyl)methyl]benzenesulfonamide
CID 114101242
N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-4-methylsulfonylbenzenesulfonamide
CID 120896801
N-[[4-(hydroxymethyl)oxan-4-yl]methyl]-3,4-dimethylbenzenesulfonamide
CID 110292787
3-chloro-N-[[1-(hydroxymethyl)cyclopentyl]methyl]-4-methylbenzenesulfonamide
CID 110642368
N-[[1-(bromomethyl)cyclopropyl]methyl]-4-methylbenzenesulfonamide
CID 115456564

Frequently Asked Questions

What is the IUPAC name of N-[[1-(hydroxymethyl)cyclopropyl]methyl]-4-methylsulfonylbenzenesulfonamide?
The IUPAC name of N-[[1-(hydroxymethyl)cyclopropyl]methyl]-4-methylsulfonylbenzenesulfonamide (CID 115455389) is N-[[1-(hydroxymethyl)cyclopropyl]methyl]-4-methylsulfonylbenzenesulfonamide.
What is the SMILES notation for N-[[1-(hydroxymethyl)cyclopropyl]methyl]-4-methylsulfonylbenzenesulfonamide?
The canonical SMILES for N-[[1-(hydroxymethyl)cyclopropyl]methyl]-4-methylsulfonylbenzenesulfonamide is CS(=O)(=O)c1ccc(S(=O)(=O)NCC2(CO)CC2)cc1.
What is the InChIKey of N-[[1-(hydroxymethyl)cyclopropyl]methyl]-4-methylsulfonylbenzenesulfonamide?
The InChIKey is SJNOLNDSECNANC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO5S2/c1-19(15,16)10-2-4-11(5-3-10)20(17,18)13-8-12(9-14)6-7-12/h2-5,13-14H,6-9H2,1H3.
What are the key properties of N-[[1-(hydroxymethyl)cyclopropyl]methyl]-4-methylsulfonylbenzenesulfonamide?
N-[[1-(hydroxymethyl)cyclopropyl]methyl]-4-methylsulfonylbenzenesulfonamide has a molecular weight of 319.40 g/mol, XLogP of 0.14, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(hydroxymethyl)cyclopropyl]methyl]-4-methylsulfonylbenzenesulfonamide is sourced from PubChem (CID 115455389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).