2-[(4-bromophenyl)methyl]-3-propan-2-yl-5-prop-2-ynyl-1,2,5-thiadiazepane 1,1-dioxide

C17H23BrN2O2S — CID 44602036

IUPAC2-[(4-bromophenyl)methyl]-3-propan-2-yl-5-prop-2-ynyl-1,2,5-thiadiazepane 1,1-dioxide
SMILESC#CCN1CCS(=O)(=O)N(Cc2ccc(Br)cc2)C(C(C)C)C1
InChIInChI=1S/C17H23BrN2O2S/c1-4-9-19-10-11-23(21,22)20(17(13-19)14(2)3)12-15-5-7-16(18)8-6-15/h1,5-8,14,17H,9-13H2,2-3H3
InChIKeyZANMSWMZLXXXCT-UHFFFAOYSA-N
MW399.35 g/mol
LogP2.55
Rot. Bonds4

About 2-[(4-bromophenyl)methyl]-3-propan-2-yl-5-prop-2-ynyl-1,2,5-thiadiazepane 1,1-dioxide

2-[(4-bromophenyl)methyl]-3-propan-2-yl-5-prop-2-ynyl-1,2,5-thiadiazepane 1,1-dioxide (PubChem CID 44602036) has the molecular formula C17H23BrN2O2S and a molecular weight of 399.35 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl]-3-propan-2-yl-5-prop-2-ynyl-1,2,5-thiadiazepane 1,1-dioxide.

Molecular Properties

Compound Name2-[(4-bromophenyl)methyl]-3-propan-2-yl-5-prop-2-ynyl-1,2,5-thiadiazepane 1,1-dioxide
PubChem CID44602036
Molecular FormulaC17H23BrN2O2S
Molecular Weight399.35 g/mol
Exact Mass398.07
IUPAC Name2-[(4-bromophenyl)methyl]-3-propan-2-yl-5-prop-2-ynyl-1,2,5-thiadiazepane 1,1-dioxide
SMILESC#CCN1CCS(=O)(=O)N(Cc2ccc(Br)cc2)C(C(C)C)C1
InChIInChI=1S/C17H23BrN2O2S/c1-4-9-19-10-11-23(21,22)20(17(13-19)14(2)3)12-15-5-7-16(18)8-6-15/h1,5-8,14,17H,9-13H2,2-3H3
InChIKeyZANMSWMZLXXXCT-UHFFFAOYSA-N
XLogP2.55
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.35
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-Benzylsulfonyl-4-[(4-bromophenyl)methyl]piperazine
CID 1340978
1-benzyl-4-[(E)-2-(4-bromophenyl)ethenyl]sulfonylpiperazine
CID 71699306
(3S)-2-[(4-bromophenyl)methyl]-1,1-dioxo-3-propan-2-yl-5-prop-2-ynyl-1,2,5-thiadiazepan-4-one
CID 44601993
(3S)-2-[(4-bromophenyl)methyl]-3-(2-methylpropyl)-1,1-dioxo-5-prop-2-ynyl-1,2,5-thiadiazepan-4-one
CID 44601994
2-[(4-Bromophenyl)methyl]-3-(2-methylpropyl)-5-prop-2-ynyl-1,2,5-thiadiazepane 1,1-dioxide
CID 44602035
N-[(4-bromophenyl)methyl]-2-[2-(dimethylamino)ethyl-methylamino]ethanesulfonamide
CID 76310307
(3S)-2-[(4-bromophenyl)methyl]-3-methyl-1,1-dioxo-5-prop-2-ynyl-1,2,5-thiadiazepan-4-one
CID 44601992
N-[(4-bromophenyl)methyl]-N-prop-2-ynylmethanesulfonamide
CID 155560227
1-(4-Bromo-benzyl)-4-methanesulfonyl-piperazine
CID 787149
2-[(4-Bromophenyl)methyl]-1,1-dioxo-3-propan-2-yl-5-prop-2-ynyl-1,2,5-thiadiazepan-4-one
CID 75078376
1-[(4-Bromo-2-fluorophenyl)methyl]-4-methylsulfonyl-1,4-diazepane
CID 133999717
1-[(4-Bromophenyl)methyl]-4-propylsulfonylpiperazine
CID 1342554

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl]-3-propan-2-yl-5-prop-2-ynyl-1,2,5-thiadiazepane 1,1-dioxide?
The IUPAC name of 2-[(4-bromophenyl)methyl]-3-propan-2-yl-5-prop-2-ynyl-1,2,5-thiadiazepane 1,1-dioxide (CID 44602036) is 2-[(4-bromophenyl)methyl]-3-propan-2-yl-5-prop-2-ynyl-1,2,5-thiadiazepane 1,1-dioxide.
What is the SMILES notation for 2-[(4-bromophenyl)methyl]-3-propan-2-yl-5-prop-2-ynyl-1,2,5-thiadiazepane 1,1-dioxide?
The canonical SMILES for 2-[(4-bromophenyl)methyl]-3-propan-2-yl-5-prop-2-ynyl-1,2,5-thiadiazepane 1,1-dioxide is C#CCN1CCS(=O)(=O)N(Cc2ccc(Br)cc2)C(C(C)C)C1.
What is the InChIKey of 2-[(4-bromophenyl)methyl]-3-propan-2-yl-5-prop-2-ynyl-1,2,5-thiadiazepane 1,1-dioxide?
The InChIKey is ZANMSWMZLXXXCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrN2O2S/c1-4-9-19-10-11-23(21,22)20(17(13-19)14(2)3)12-15-5-7-16(18)8-6-15/h1,5-8,14,17H,9-13H2,2-3H3.
What are the key properties of 2-[(4-bromophenyl)methyl]-3-propan-2-yl-5-prop-2-ynyl-1,2,5-thiadiazepane 1,1-dioxide?
2-[(4-bromophenyl)methyl]-3-propan-2-yl-5-prop-2-ynyl-1,2,5-thiadiazepane 1,1-dioxide has a molecular weight of 399.35 g/mol, XLogP of 2.55, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methyl]-3-propan-2-yl-5-prop-2-ynyl-1,2,5-thiadiazepane 1,1-dioxide is sourced from PubChem (CID 44602036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).