2-(2,3-dihydro-1H-tetrazol-5-yl)-3-[4-[(3-oxopiperazin-1-yl)methyl]phenyl]benzenesulfonamide

C18H21N7O3S — CID 123558262

IUPAC2-(2,3-dihydro-1H-tetrazol-5-yl)-3-[4-[(3-oxopiperazin-1-yl)methyl]phenyl]benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(-c2ccc(CN3CCNC(=O)C3)cc2)c1C1=NNNN1
InChIInChI=1S/C18H21N7O3S/c19-29(27,28)15-3-1-2-14(17(15)18-21-23-24-22-18)13-6-4-12(5-7-13)10-25-9-8-20-16(26)11-25/h1-7,23-24H,8-11H2,(H,20,26)(H,21,22)(H2,19,27,28)
InChIKeyZUJJDANXZYWBGZ-UHFFFAOYSA-N
MW415.48 g/mol
LogP-0.79
Rot. Bonds5

About 2-(2,3-dihydro-1H-tetrazol-5-yl)-3-[4-[(3-oxopiperazin-1-yl)methyl]phenyl]benzenesulfonamide

2-(2,3-dihydro-1H-tetrazol-5-yl)-3-[4-[(3-oxopiperazin-1-yl)methyl]phenyl]benzenesulfonamide (PubChem CID 123558262) has the molecular formula C18H21N7O3S and a molecular weight of 415.48 g/mol. Its IUPAC name is 2-(2,3-dihydro-1H-tetrazol-5-yl)-3-[4-[(3-oxopiperazin-1-yl)methyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name2-(2,3-dihydro-1H-tetrazol-5-yl)-3-[4-[(3-oxopiperazin-1-yl)methyl]phenyl]benzenesulfonamide
PubChem CID123558262
Molecular FormulaC18H21N7O3S
Molecular Weight415.48 g/mol
Exact Mass415.14
IUPAC Name2-(2,3-dihydro-1H-tetrazol-5-yl)-3-[4-[(3-oxopiperazin-1-yl)methyl]phenyl]benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(-c2ccc(CN3CCNC(=O)C3)cc2)c1C1=NNNN1
InChIInChI=1S/C18H21N7O3S/c19-29(27,28)15-3-1-2-14(17(15)18-21-23-24-22-18)13-6-4-12(5-7-13)10-25-9-8-20-16(26)11-25/h1-7,23-24H,8-11H2,(H,20,26)(H,21,22)(H2,19,27,28)
InChIKeyZUJJDANXZYWBGZ-UHFFFAOYSA-N
XLogP-0.79
TPSA140.95 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.48
LogP ≤ 5-0.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1H-tetrazol-5-yl)-3-[4-[(3-oxopiperazin-1-yl)methyl]phenyl]benzenesulfonamide?
The IUPAC name of 2-(2,3-dihydro-1H-tetrazol-5-yl)-3-[4-[(3-oxopiperazin-1-yl)methyl]phenyl]benzenesulfonamide (CID 123558262) is 2-(2,3-dihydro-1H-tetrazol-5-yl)-3-[4-[(3-oxopiperazin-1-yl)methyl]phenyl]benzenesulfonamide.
What is the SMILES notation for 2-(2,3-dihydro-1H-tetrazol-5-yl)-3-[4-[(3-oxopiperazin-1-yl)methyl]phenyl]benzenesulfonamide?
The canonical SMILES for 2-(2,3-dihydro-1H-tetrazol-5-yl)-3-[4-[(3-oxopiperazin-1-yl)methyl]phenyl]benzenesulfonamide is NS(=O)(=O)c1cccc(-c2ccc(CN3CCNC(=O)C3)cc2)c1C1=NNNN1.
What is the InChIKey of 2-(2,3-dihydro-1H-tetrazol-5-yl)-3-[4-[(3-oxopiperazin-1-yl)methyl]phenyl]benzenesulfonamide?
The InChIKey is ZUJJDANXZYWBGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N7O3S/c19-29(27,28)15-3-1-2-14(17(15)18-21-23-24-22-18)13-6-4-12(5-7-13)10-25-9-8-20-16(26)11-25/h1-7,23-24H,8-11H2,(H,20,26)(H,21,22)(H2,19,27,28).
What are the key properties of 2-(2,3-dihydro-1H-tetrazol-5-yl)-3-[4-[(3-oxopiperazin-1-yl)methyl]phenyl]benzenesulfonamide?
2-(2,3-dihydro-1H-tetrazol-5-yl)-3-[4-[(3-oxopiperazin-1-yl)methyl]phenyl]benzenesulfonamide has a molecular weight of 415.48 g/mol, XLogP of -0.79, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1H-tetrazol-5-yl)-3-[4-[(3-oxopiperazin-1-yl)methyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 123558262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).