1-[5-chloro-2-(cyclobutylmethoxy)phenyl]sulfonyl-1,4-diazepane

C16H23ClN2O3S — CID 120707063

IUPAC1-[5-chloro-2-(cyclobutylmethoxy)phenyl]sulfonyl-1,4-diazepane
SMILESO=S(=O)(c1cc(Cl)ccc1OCC1CCC1)N1CCCNCC1
InChIInChI=1S/C16H23ClN2O3S/c17-14-5-6-15(22-12-13-3-1-4-13)16(11-14)23(20,21)19-9-2-7-18-8-10-19/h5-6,11,13,18H,1-4,7-10,12H2
InChIKeyHPGJPWKFCZFCMY-UHFFFAOYSA-N
MW358.89 g/mol
LogP2.50
Rot. Bonds5

About 1-[5-chloro-2-(cyclobutylmethoxy)phenyl]sulfonyl-1,4-diazepane

1-[5-chloro-2-(cyclobutylmethoxy)phenyl]sulfonyl-1,4-diazepane (PubChem CID 120707063) has the molecular formula C16H23ClN2O3S and a molecular weight of 358.89 g/mol. Its IUPAC name is 1-[5-chloro-2-(cyclobutylmethoxy)phenyl]sulfonyl-1,4-diazepane.

Molecular Properties

Compound Name1-[5-chloro-2-(cyclobutylmethoxy)phenyl]sulfonyl-1,4-diazepane
PubChem CID120707063
Molecular FormulaC16H23ClN2O3S
Molecular Weight358.89 g/mol
Exact Mass358.11
IUPAC Name1-[5-chloro-2-(cyclobutylmethoxy)phenyl]sulfonyl-1,4-diazepane
SMILESO=S(=O)(c1cc(Cl)ccc1OCC1CCC1)N1CCCNCC1
InChIInChI=1S/C16H23ClN2O3S/c17-14-5-6-15(22-12-13-3-1-4-13)16(11-14)23(20,21)19-9-2-7-18-8-10-19/h5-6,11,13,18H,1-4,7-10,12H2
InChIKeyHPGJPWKFCZFCMY-UHFFFAOYSA-N
XLogP2.50
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.89
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-[5-chloro-2-(cyclobutylmethoxy)phenyl]sulfonylpiperidin-2-yl]methanamine
CID 120708033
1-(5-chloro-2-propoxyphenyl)sulfonylpiperidine
CID 27243935
N-(2-aminoethyl)-5-chloro-2-(cyclobutylmethoxy)benzenesulfonamide;hydrochloride
CID 120706224
1-[[5-chloro-2-(cyclopropylmethoxy)phenyl]methyl]piperazine
CID 117450901
1-(5-chloro-2-methoxyphenyl)sulfonylpiperidine
CID 757936
1-(2,5-dichlorophenyl)sulfonylpyrrolidine
CID 767694
1-(3,4-diethoxyphenyl)sulfonyl-1,4-diazepane
CID 119963333
[1-[5-chloro-2-(oxolan-3-ylmethoxy)phenyl]sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120708475
2-(4-chloro-2-thiomorpholin-4-ylsulfonylphenoxy)-N-cyclopentylacetamide
CID 27241017
4-(2,5-dichlorophenoxy)-3-piperazin-1-ylsulfonylbenzonitrile;dihydrochloride
CID 142764853
4-chloro-1-(cyclobutylmethoxy)-2-fluorobenzene
CID 130161233
1-(3,4-diethoxyphenyl)sulfonyl-1,4-diazepane;hydrochloride
CID 119963332

Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-2-(cyclobutylmethoxy)phenyl]sulfonyl-1,4-diazepane?
The IUPAC name of 1-[5-chloro-2-(cyclobutylmethoxy)phenyl]sulfonyl-1,4-diazepane (CID 120707063) is 1-[5-chloro-2-(cyclobutylmethoxy)phenyl]sulfonyl-1,4-diazepane.
What is the SMILES notation for 1-[5-chloro-2-(cyclobutylmethoxy)phenyl]sulfonyl-1,4-diazepane?
The canonical SMILES for 1-[5-chloro-2-(cyclobutylmethoxy)phenyl]sulfonyl-1,4-diazepane is O=S(=O)(c1cc(Cl)ccc1OCC1CCC1)N1CCCNCC1.
What is the InChIKey of 1-[5-chloro-2-(cyclobutylmethoxy)phenyl]sulfonyl-1,4-diazepane?
The InChIKey is HPGJPWKFCZFCMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2O3S/c17-14-5-6-15(22-12-13-3-1-4-13)16(11-14)23(20,21)19-9-2-7-18-8-10-19/h5-6,11,13,18H,1-4,7-10,12H2.
What are the key properties of 1-[5-chloro-2-(cyclobutylmethoxy)phenyl]sulfonyl-1,4-diazepane?
1-[5-chloro-2-(cyclobutylmethoxy)phenyl]sulfonyl-1,4-diazepane has a molecular weight of 358.89 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-2-(cyclobutylmethoxy)phenyl]sulfonyl-1,4-diazepane is sourced from PubChem (CID 120707063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).