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

C18H25BrN2O2S — CID 44602035

IUPAC2-[(4-bromophenyl)methyl]-3-(2-methylpropyl)-5-prop-2-ynyl-1,2,5-thiadiazepane 1,1-dioxide
SMILESC#CCN1CCS(=O)(=O)N(Cc2ccc(Br)cc2)C(CC(C)C)C1
InChIInChI=1S/C18H25BrN2O2S/c1-4-9-20-10-11-24(22,23)21(18(14-20)12-15(2)3)13-16-5-7-17(19)8-6-16/h1,5-8,15,18H,9-14H2,2-3H3
InChIKeyZPVNEMQFSSWVNG-UHFFFAOYSA-N
MW413.38 g/mol
LogP2.94
Rot. Bonds5

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

2-[(4-bromophenyl)methyl]-3-(2-methylpropyl)-5-prop-2-ynyl-1,2,5-thiadiazepane 1,1-dioxide (PubChem CID 44602035) has the molecular formula C18H25BrN2O2S and a molecular weight of 413.38 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl]-3-(2-methylpropyl)-5-prop-2-ynyl-1,2,5-thiadiazepane 1,1-dioxide.

Molecular Properties

Compound Name2-[(4-bromophenyl)methyl]-3-(2-methylpropyl)-5-prop-2-ynyl-1,2,5-thiadiazepane 1,1-dioxide
PubChem CID44602035
Molecular FormulaC18H25BrN2O2S
Molecular Weight413.38 g/mol
Exact Mass412.08
IUPAC Name2-[(4-bromophenyl)methyl]-3-(2-methylpropyl)-5-prop-2-ynyl-1,2,5-thiadiazepane 1,1-dioxide
SMILESC#CCN1CCS(=O)(=O)N(Cc2ccc(Br)cc2)C(CC(C)C)C1
InChIInChI=1S/C18H25BrN2O2S/c1-4-9-20-10-11-24(22,23)21(18(14-20)12-15(2)3)13-16-5-7-17(19)8-6-16/h1,5-8,15,18H,9-14H2,2-3H3
InChIKeyZPVNEMQFSSWVNG-UHFFFAOYSA-N
XLogP2.94
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.38
LogP ≤ 52.94
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-propan-2-yl-5-prop-2-ynyl-1,2,5-thiadiazepane 1,1-dioxide
CID 44602036
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-(2-methylpropyl)-5-prop-2-ynyl-1,2,5-thiadiazepane 1,1-dioxide?
The IUPAC name of 2-[(4-bromophenyl)methyl]-3-(2-methylpropyl)-5-prop-2-ynyl-1,2,5-thiadiazepane 1,1-dioxide (CID 44602035) is 2-[(4-bromophenyl)methyl]-3-(2-methylpropyl)-5-prop-2-ynyl-1,2,5-thiadiazepane 1,1-dioxide.
What is the SMILES notation for 2-[(4-bromophenyl)methyl]-3-(2-methylpropyl)-5-prop-2-ynyl-1,2,5-thiadiazepane 1,1-dioxide?
The canonical SMILES for 2-[(4-bromophenyl)methyl]-3-(2-methylpropyl)-5-prop-2-ynyl-1,2,5-thiadiazepane 1,1-dioxide is C#CCN1CCS(=O)(=O)N(Cc2ccc(Br)cc2)C(CC(C)C)C1.
What is the InChIKey of 2-[(4-bromophenyl)methyl]-3-(2-methylpropyl)-5-prop-2-ynyl-1,2,5-thiadiazepane 1,1-dioxide?
The InChIKey is ZPVNEMQFSSWVNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BrN2O2S/c1-4-9-20-10-11-24(22,23)21(18(14-20)12-15(2)3)13-16-5-7-17(19)8-6-16/h1,5-8,15,18H,9-14H2,2-3H3.
What are the key properties of 2-[(4-bromophenyl)methyl]-3-(2-methylpropyl)-5-prop-2-ynyl-1,2,5-thiadiazepane 1,1-dioxide?
2-[(4-bromophenyl)methyl]-3-(2-methylpropyl)-5-prop-2-ynyl-1,2,5-thiadiazepane 1,1-dioxide has a molecular weight of 413.38 g/mol, XLogP of 2.94, 5 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-(2-methylpropyl)-5-prop-2-ynyl-1,2,5-thiadiazepane 1,1-dioxide is sourced from PubChem (CID 44602035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).