4-chloro-N-[(1S)-3-(1-methyltetrazol-5-yl)sulfanyl-1-phenylpropyl]benzenesulfonamide

C17H18ClN5O2S2 — CID 27694961

IUPAC4-chloro-N-[(1S)-3-(1-methyltetrazol-5-yl)sulfanyl-1-phenylpropyl]benzenesulfonamide
SMILESCn1nnnc1SCC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C17H18ClN5O2S2/c1-23-17(19-21-22-23)26-12-11-16(13-5-3-2-4-6-13)20-27(24,25)15-9-7-14(18)8-10-15/h2-10,16,20H,11-12H2,1H3/t16-/m0/s1
InChIKeyLATBVEFPUAWEFY-INIZCTEOSA-N
MW423.95 g/mol
LogP3.07
Rot. Bonds8

About 4-chloro-N-[(1S)-3-(1-methyltetrazol-5-yl)sulfanyl-1-phenylpropyl]benzenesulfonamide

4-chloro-N-[(1S)-3-(1-methyltetrazol-5-yl)sulfanyl-1-phenylpropyl]benzenesulfonamide (PubChem CID 27694961) has the molecular formula C17H18ClN5O2S2 and a molecular weight of 423.95 g/mol. Its IUPAC name is 4-chloro-N-[(1S)-3-(1-methyltetrazol-5-yl)sulfanyl-1-phenylpropyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[(1S)-3-(1-methyltetrazol-5-yl)sulfanyl-1-phenylpropyl]benzenesulfonamide
PubChem CID27694961
Molecular FormulaC17H18ClN5O2S2
Molecular Weight423.95 g/mol
Exact Mass423.06
IUPAC Name4-chloro-N-[(1S)-3-(1-methyltetrazol-5-yl)sulfanyl-1-phenylpropyl]benzenesulfonamide
SMILESCn1nnnc1SCC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C17H18ClN5O2S2/c1-23-17(19-21-22-23)26-12-11-16(13-5-3-2-4-6-13)20-27(24,25)15-9-7-14(18)8-10-15/h2-10,16,20H,11-12H2,1H3/t16-/m0/s1
InChIKeyLATBVEFPUAWEFY-INIZCTEOSA-N
XLogP3.07
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.95
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(1S)-3-(1-methyltetrazol-5-yl)sulfanyl-1-phenylpropyl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[(1S)-3-(1-methyltetrazol-5-yl)sulfanyl-1-phenylpropyl]benzenesulfonamide (CID 27694961) is 4-chloro-N-[(1S)-3-(1-methyltetrazol-5-yl)sulfanyl-1-phenylpropyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[(1S)-3-(1-methyltetrazol-5-yl)sulfanyl-1-phenylpropyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[(1S)-3-(1-methyltetrazol-5-yl)sulfanyl-1-phenylpropyl]benzenesulfonamide is Cn1nnnc1SCC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1ccccc1.
What is the InChIKey of 4-chloro-N-[(1S)-3-(1-methyltetrazol-5-yl)sulfanyl-1-phenylpropyl]benzenesulfonamide?
The InChIKey is LATBVEFPUAWEFY-INIZCTEOSA-N. The full InChI is InChI=1S/C17H18ClN5O2S2/c1-23-17(19-21-22-23)26-12-11-16(13-5-3-2-4-6-13)20-27(24,25)15-9-7-14(18)8-10-15/h2-10,16,20H,11-12H2,1H3/t16-/m0/s1.
What are the key properties of 4-chloro-N-[(1S)-3-(1-methyltetrazol-5-yl)sulfanyl-1-phenylpropyl]benzenesulfonamide?
4-chloro-N-[(1S)-3-(1-methyltetrazol-5-yl)sulfanyl-1-phenylpropyl]benzenesulfonamide has a molecular weight of 423.95 g/mol, XLogP of 3.07, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(1S)-3-(1-methyltetrazol-5-yl)sulfanyl-1-phenylpropyl]benzenesulfonamide is sourced from PubChem (CID 27694961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).