4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-N-methylbenzenesulfonamide

C14H23N3O3S — CID 63310106

IUPAC4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(N2CCCN(CCO)CC2)cc1
InChIInChI=1S/C14H23N3O3S/c1-15-21(19,20)14-5-3-13(4-6-14)17-8-2-7-16(9-10-17)11-12-18/h3-6,15,18H,2,7-12H2,1H3
InChIKeyAPPASAHROGELOB-UHFFFAOYSA-N
MW313.42 g/mol
LogP0.10
Rot. Bonds5

About 4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-N-methylbenzenesulfonamide

4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-N-methylbenzenesulfonamide (PubChem CID 63310106) has the molecular formula C14H23N3O3S and a molecular weight of 313.42 g/mol. Its IUPAC name is 4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-N-methylbenzenesulfonamide
PubChem CID63310106
Molecular FormulaC14H23N3O3S
Molecular Weight313.42 g/mol
Exact Mass313.15
IUPAC Name4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(N2CCCN(CCO)CC2)cc1
InChIInChI=1S/C14H23N3O3S/c1-15-21(19,20)14-5-3-13(4-6-14)17-8-2-7-16(9-10-17)11-12-18/h3-6,15,18H,2,7-12H2,1H3
InChIKeyAPPASAHROGELOB-UHFFFAOYSA-N
XLogP0.10
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 50.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-(2-hydroxyethyl)piperazin-1-yl]benzenesulfonic acid
CID 22147110
2-[4-[4-[1-(methylamino)ethyl]phenyl]-1,4-diazepan-1-yl]ethanol
CID 107223405
2-[4-(4-pyrrolidin-1-ylphenyl)sulfonylpiperazin-1-yl]ethanol
CID 168512153
2-[4-(4-propylsulfonylphenyl)piperazin-1-yl]ethanol
CID 61151230
4-[4-(hydroxymethyl)piperidin-1-yl]-N-methylbenzenesulfonamide
CID 61146860
(1S)-1-[4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]phenyl]ethanol
CID 107223590
2-amino-4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]benzenesulfonamide
CID 107213964
4-[4-(4-hydroxybutyl)piperazin-1-yl]benzenesulfonic acid
CID 91297710
N-methyl-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]benzenesulfonamide
CID 59466466
2-[4-(3-amino-4-methylphenyl)-1,4-diazepan-1-yl]ethanol
CID 107213976
2-[4-(4-bromophenyl)piperazin-1-yl]ethanol
CID 82124353
N-methyl-4-[4-(methylaminomethyl)piperidin-1-yl]benzenesulfonamide
CID 63249525

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-N-methylbenzenesulfonamide?
The IUPAC name of 4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-N-methylbenzenesulfonamide (CID 63310106) is 4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-N-methylbenzenesulfonamide.
What is the SMILES notation for 4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-N-methylbenzenesulfonamide?
The canonical SMILES for 4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-N-methylbenzenesulfonamide is CNS(=O)(=O)c1ccc(N2CCCN(CCO)CC2)cc1.
What is the InChIKey of 4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-N-methylbenzenesulfonamide?
The InChIKey is APPASAHROGELOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O3S/c1-15-21(19,20)14-5-3-13(4-6-14)17-8-2-7-16(9-10-17)11-12-18/h3-6,15,18H,2,7-12H2,1H3.
What are the key properties of 4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-N-methylbenzenesulfonamide?
4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-N-methylbenzenesulfonamide has a molecular weight of 313.42 g/mol, XLogP of 0.10, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 63310106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).