1-(3-methyl-4-propan-2-yloxyphenyl)sulfonyl-1,4-diazepane;hydrochloride

C15H25ClN2O3S — CID 119963163

IUPAC1-(3-methyl-4-propan-2-yloxyphenyl)sulfonyl-1,4-diazepane;hydrochloride
SMILESCc1cc(S(=O)(=O)N2CCCNCC2)ccc1OC(C)C.Cl
InChIInChI=1S/C15H24N2O3S.ClH/c1-12(2)20-15-6-5-14(11-13(15)3)21(18,19)17-9-4-7-16-8-10-17;/h5-6,11-12,16H,4,7-10H2,1-3H3;1H
InChIKeyRBECBGZCQPEEAB-UHFFFAOYSA-N
MW348.90 g/mol
LogP2.19
Rot. Bonds4

About 1-(3-methyl-4-propan-2-yloxyphenyl)sulfonyl-1,4-diazepane;hydrochloride

1-(3-methyl-4-propan-2-yloxyphenyl)sulfonyl-1,4-diazepane;hydrochloride (PubChem CID 119963163) has the molecular formula C15H25ClN2O3S and a molecular weight of 348.90 g/mol. Its IUPAC name is 1-(3-methyl-4-propan-2-yloxyphenyl)sulfonyl-1,4-diazepane;hydrochloride.

Molecular Properties

Compound Name1-(3-methyl-4-propan-2-yloxyphenyl)sulfonyl-1,4-diazepane;hydrochloride
PubChem CID119963163
Molecular FormulaC15H25ClN2O3S
Molecular Weight348.90 g/mol
Exact Mass348.13
IUPAC Name1-(3-methyl-4-propan-2-yloxyphenyl)sulfonyl-1,4-diazepane;hydrochloride
SMILESCc1cc(S(=O)(=O)N2CCCNCC2)ccc1OC(C)C.Cl
InChIInChI=1S/C15H24N2O3S.ClH/c1-12(2)20-15-6-5-14(11-13(15)3)21(18,19)17-9-4-7-16-8-10-17;/h5-6,11-12,16H,4,7-10H2,1-3H3;1H
InChIKeyRBECBGZCQPEEAB-UHFFFAOYSA-N
XLogP2.19
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.90
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(3-methyl-4-propan-2-yloxyphenyl)sulfonyl-1,4-diazepane;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3aS,6aR)-5-(3-methyl-4-propan-2-yloxyphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 120665697
1-(3-methyl-4-nitrophenyl)sulfonyl-1,4-diazepane;hydrochloride
CID 119963568
1-(3,4-diethoxyphenyl)sulfonyl-1,4-diazepane;hydrochloride
CID 119963332
methyl 4-(3-methyl-4-propan-2-yloxyphenyl)sulfonyl-1,4-diazepane-1-carboxylate
CID 110799116
1-[4-(difluoromethoxy)-3-fluorophenyl]sulfonyl-1,4-diazepane
CID 120999337
1-(3,4-diethoxyphenyl)sulfonyl-1,4-diazepane
CID 119963333
(2R)-2-hydroxy-1-[4-(3-methyl-4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 97251654
N,3-dimethyl-N-(2-oxo-2-piperazin-1-ylethyl)-4-propan-2-yloxybenzenesulfonamide;hydrochloride
CID 119967344
N-methyl-1-[1-(3-methyl-4-propan-2-yloxyphenyl)sulfonylpiperidin-3-yl]methanamine;hydrochloride
CID 119960899
2-(3-methyl-4-propan-2-yloxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
CID 39616919
[(2R)-1-(3-methyl-4-propan-2-yloxyphenyl)sulfonylpyrrolidin-2-yl]methanol
CID 79027858
5-(1,4-diazepan-1-ylsulfonyl)-2-methoxy-N-methylbenzamide;hydrochloride
CID 154907802

Frequently Asked Questions

What is the IUPAC name of 1-(3-methyl-4-propan-2-yloxyphenyl)sulfonyl-1,4-diazepane;hydrochloride?
The IUPAC name of 1-(3-methyl-4-propan-2-yloxyphenyl)sulfonyl-1,4-diazepane;hydrochloride (CID 119963163) is 1-(3-methyl-4-propan-2-yloxyphenyl)sulfonyl-1,4-diazepane;hydrochloride.
What is the SMILES notation for 1-(3-methyl-4-propan-2-yloxyphenyl)sulfonyl-1,4-diazepane;hydrochloride?
The canonical SMILES for 1-(3-methyl-4-propan-2-yloxyphenyl)sulfonyl-1,4-diazepane;hydrochloride is Cc1cc(S(=O)(=O)N2CCCNCC2)ccc1OC(C)C.Cl.
What is the InChIKey of 1-(3-methyl-4-propan-2-yloxyphenyl)sulfonyl-1,4-diazepane;hydrochloride?
The InChIKey is RBECBGZCQPEEAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O3S.ClH/c1-12(2)20-15-6-5-14(11-13(15)3)21(18,19)17-9-4-7-16-8-10-17;/h5-6,11-12,16H,4,7-10H2,1-3H3;1H.
What are the key properties of 1-(3-methyl-4-propan-2-yloxyphenyl)sulfonyl-1,4-diazepane;hydrochloride?
1-(3-methyl-4-propan-2-yloxyphenyl)sulfonyl-1,4-diazepane;hydrochloride has a molecular weight of 348.90 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-4-propan-2-yloxyphenyl)sulfonyl-1,4-diazepane;hydrochloride is sourced from PubChem (CID 119963163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).