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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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).