2-[4-(2-chloro-4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]ethanol

C14H21ClN2O3S — CID 63309886

IUPAC2-[4-(2-chloro-4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]ethanol
SMILESCc1ccc(S(=O)(=O)N2CCCN(CCO)CC2)c(Cl)c1
InChIInChI=1S/C14H21ClN2O3S/c1-12-3-4-14(13(15)11-12)21(19,20)17-6-2-5-16(7-8-17)9-10-18/h3-4,11,18H,2,5-10H2,1H3
InChIKeyPATKMNRQDHAOCU-UHFFFAOYSA-N
MW332.85 g/mol
LogP1.34
Rot. Bonds4

About 2-[4-(2-chloro-4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]ethanol

2-[4-(2-chloro-4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]ethanol (PubChem CID 63309886) has the molecular formula C14H21ClN2O3S and a molecular weight of 332.85 g/mol. Its IUPAC name is 2-[4-(2-chloro-4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-(2-chloro-4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]ethanol
PubChem CID63309886
Molecular FormulaC14H21ClN2O3S
Molecular Weight332.85 g/mol
Exact Mass332.10
IUPAC Name2-[4-(2-chloro-4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]ethanol
SMILESCc1ccc(S(=O)(=O)N2CCCN(CCO)CC2)c(Cl)c1
InChIInChI=1S/C14H21ClN2O3S/c1-12-3-4-14(13(15)11-12)21(19,20)17-6-2-5-16(7-8-17)9-10-18/h3-4,11,18H,2,5-10H2,1H3
InChIKeyPATKMNRQDHAOCU-UHFFFAOYSA-N
XLogP1.34
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.85
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(4-bromo-2-chlorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanol
CID 63309889
1-(2-chloro-4-methylphenyl)sulfonyl-4-[[(2R)-oxolan-2-yl]methyl]-1,4-diazepane
CID 124796196
2-[4-(3-chloro-2-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanol
CID 63310054
1-(2-chloro-4-methylphenyl)sulfonyl-4-(2-chlorophenyl)sulfonylpiperazine
CID 32676595
2-[4-(4-amino-2-methylphenyl)sulfonylpiperazin-1-yl]ethanol
CID 43501290
2-[4-(3-chloro-4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanol
CID 63310097
2-[4-(2,5-difluoro-4-methylphenyl)sulfonylpiperazin-1-yl]ethanol
CID 84591436
2-[4-(5-amino-2-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanol
CID 107212399
1-[1-(2-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]ethanol
CID 103834565
2-[4-(5-tert-butyl-2-methylphenyl)sulfonylpiperazin-1-yl]ethanol
CID 2495559
2-[4-[(5,6-dichloro-3-pyridinyl)sulfonyl]-1,4-diazepan-1-yl]ethanol
CID 103833928
1-[4-(2-chloro-4-methylphenyl)sulfonylpiperazin-1-yl]-2-morpholin-4-ylethanone
CID 32681569

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-chloro-4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]ethanol?
The IUPAC name of 2-[4-(2-chloro-4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]ethanol (CID 63309886) is 2-[4-(2-chloro-4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]ethanol.
What is the SMILES notation for 2-[4-(2-chloro-4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]ethanol?
The canonical SMILES for 2-[4-(2-chloro-4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]ethanol is Cc1ccc(S(=O)(=O)N2CCCN(CCO)CC2)c(Cl)c1.
What is the InChIKey of 2-[4-(2-chloro-4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]ethanol?
The InChIKey is PATKMNRQDHAOCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2O3S/c1-12-3-4-14(13(15)11-12)21(19,20)17-6-2-5-16(7-8-17)9-10-18/h3-4,11,18H,2,5-10H2,1H3.
What are the key properties of 2-[4-(2-chloro-4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]ethanol?
2-[4-(2-chloro-4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]ethanol has a molecular weight of 332.85 g/mol, XLogP of 1.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-chloro-4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]ethanol is sourced from PubChem (CID 63309886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).