1-(4-pentoxyphenyl)sulfonyl-1,4-diazepane;hydrochloride

C16H27ClN2O3S — CID 119963409

IUPAC1-(4-pentoxyphenyl)sulfonyl-1,4-diazepane;hydrochloride
SMILESCCCCCOc1ccc(S(=O)(=O)N2CCCNCC2)cc1.Cl
InChIInChI=1S/C16H26N2O3S.ClH/c1-2-3-4-14-21-15-6-8-16(9-7-15)22(19,20)18-12-5-10-17-11-13-18;/h6-9,17H,2-5,10-14H2,1H3;1H
InChIKeySKIWOZUJKPVQPW-UHFFFAOYSA-N
MW362.92 g/mol
LogP2.66
Rot. Bonds7

About 1-(4-pentoxyphenyl)sulfonyl-1,4-diazepane;hydrochloride

1-(4-pentoxyphenyl)sulfonyl-1,4-diazepane;hydrochloride (PubChem CID 119963409) has the molecular formula C16H27ClN2O3S and a molecular weight of 362.92 g/mol. Its IUPAC name is 1-(4-pentoxyphenyl)sulfonyl-1,4-diazepane;hydrochloride.

Molecular Properties

Compound Name1-(4-pentoxyphenyl)sulfonyl-1,4-diazepane;hydrochloride
PubChem CID119963409
Molecular FormulaC16H27ClN2O3S
Molecular Weight362.92 g/mol
Exact Mass362.14
IUPAC Name1-(4-pentoxyphenyl)sulfonyl-1,4-diazepane;hydrochloride
SMILESCCCCCOc1ccc(S(=O)(=O)N2CCCNCC2)cc1.Cl
InChIInChI=1S/C16H26N2O3S.ClH/c1-2-3-4-14-21-15-6-8-16(9-7-15)22(19,20)18-12-5-10-17-11-13-18;/h6-9,17H,2-5,10-14H2,1H3;1H
InChIKeySKIWOZUJKPVQPW-UHFFFAOYSA-N
XLogP2.66
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.92
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[4-(2-ethoxyethoxy)phenyl]sulfonyl-1,4-diazepane;hydrochloride
CID 119963555
1-(4-propoxyphenyl)sulfonylpyrrolidine
CID 60755176
1-[4-(4-methoxyphenoxy)phenyl]sulfonyl-1,4-diazepane;hydrochloride
CID 119963371
1-[4-(4-ethoxyphenoxy)phenyl]sulfonylpiperazine
CID 4738891
1-(4-pentoxyphenyl)sulfonylpiperidin-4-amine
CID 119959192
1-(3,4-diethoxyphenyl)sulfonyl-1,4-diazepane;hydrochloride
CID 119963332
1-[4-(2-methylpropoxy)phenyl]sulfonylpiperazine
CID 43362237
1-(3-ethoxyphenyl)sulfonyl-1,4-diazepane;hydrochloride
CID 120999396
N-(cyclopropylmethyl)-1-(4-pentoxyphenyl)sulfonylpiperidin-4-amine;hydrochloride
CID 119987701
1-(3,4-diethoxyphenyl)sulfonyl-1,4-diazepane
CID 119963333
1-[4-(1,4-diazepan-1-ylsulfonyl)phenyl]-N,N-dimethylmethanamine;hydrochloride
CID 120999364
4-pentoxy-N-piperidin-3-ylbenzenesulfonamide;hydrochloride
CID 119964352

Frequently Asked Questions

What is the IUPAC name of 1-(4-pentoxyphenyl)sulfonyl-1,4-diazepane;hydrochloride?
The IUPAC name of 1-(4-pentoxyphenyl)sulfonyl-1,4-diazepane;hydrochloride (CID 119963409) is 1-(4-pentoxyphenyl)sulfonyl-1,4-diazepane;hydrochloride.
What is the SMILES notation for 1-(4-pentoxyphenyl)sulfonyl-1,4-diazepane;hydrochloride?
The canonical SMILES for 1-(4-pentoxyphenyl)sulfonyl-1,4-diazepane;hydrochloride is CCCCCOc1ccc(S(=O)(=O)N2CCCNCC2)cc1.Cl.
What is the InChIKey of 1-(4-pentoxyphenyl)sulfonyl-1,4-diazepane;hydrochloride?
The InChIKey is SKIWOZUJKPVQPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O3S.ClH/c1-2-3-4-14-21-15-6-8-16(9-7-15)22(19,20)18-12-5-10-17-11-13-18;/h6-9,17H,2-5,10-14H2,1H3;1H.
What are the key properties of 1-(4-pentoxyphenyl)sulfonyl-1,4-diazepane;hydrochloride?
1-(4-pentoxyphenyl)sulfonyl-1,4-diazepane;hydrochloride has a molecular weight of 362.92 g/mol, XLogP of 2.66, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-pentoxyphenyl)sulfonyl-1,4-diazepane;hydrochloride is sourced from PubChem (CID 119963409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).