1-methyl-4-[4-[1-(2-methylphenyl)tetrazol-5-yl]sulfanyl-3-nitrophenyl]sulfonylpiperazine

C19H21N7O4S2 — CID 4841337

IUPAC1-methyl-4-[4-[1-(2-methylphenyl)tetrazol-5-yl]sulfanyl-3-nitrophenyl]sulfonylpiperazine
SMILESCc1ccccc1-n1nnnc1Sc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H21N7O4S2/c1-14-5-3-4-6-16(14)25-19(20-21-22-25)31-18-8-7-15(13-17(18)26(27)28)32(29,30)24-11-9-23(2)10-12-24/h3-8,13H,9-12H2,1-2H3
InChIKeyDGUSBUAAVQQIQF-UHFFFAOYSA-N
MW475.56 g/mol
LogP1.97
Rot. Bonds6

About 1-methyl-4-[4-[1-(2-methylphenyl)tetrazol-5-yl]sulfanyl-3-nitrophenyl]sulfonylpiperazine

1-methyl-4-[4-[1-(2-methylphenyl)tetrazol-5-yl]sulfanyl-3-nitrophenyl]sulfonylpiperazine (PubChem CID 4841337) has the molecular formula C19H21N7O4S2 and a molecular weight of 475.56 g/mol. Its IUPAC name is 1-methyl-4-[4-[1-(2-methylphenyl)tetrazol-5-yl]sulfanyl-3-nitrophenyl]sulfonylpiperazine.

Molecular Properties

Compound Name1-methyl-4-[4-[1-(2-methylphenyl)tetrazol-5-yl]sulfanyl-3-nitrophenyl]sulfonylpiperazine
PubChem CID4841337
Molecular FormulaC19H21N7O4S2
Molecular Weight475.56 g/mol
Exact Mass475.11
IUPAC Name1-methyl-4-[4-[1-(2-methylphenyl)tetrazol-5-yl]sulfanyl-3-nitrophenyl]sulfonylpiperazine
SMILESCc1ccccc1-n1nnnc1Sc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H21N7O4S2/c1-14-5-3-4-6-16(14)25-19(20-21-22-25)31-18-8-7-15(13-17(18)26(27)28)32(29,30)24-11-9-23(2)10-12-24/h3-8,13H,9-12H2,1-2H3
InChIKeyDGUSBUAAVQQIQF-UHFFFAOYSA-N
XLogP1.97
TPSA127.36 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.56
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-(4-chloro-2-nitrophenyl)sulfanyl-1-(2-methylphenyl)tetrazole
CID 9110718
1-[4-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]sulfonyl-4-methylpiperazine
CID 24566866
1-[3-nitro-4-(1-propan-2-yltetrazol-5-yl)sulfanylphenyl]sulfonylazepane
CID 24508543
1-(4-benzylsulfanyl-3-nitrophenyl)sulfonyl-4-methylpiperazine
CID 9283434
4-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-3-nitrobenzaldehyde
CID 9338829
1-methyl-4-[3-nitro-4-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]sulfonylpiperazine
CID 24631988
4-methyl-3-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)sulfanyl-1,2,4-triazole
CID 4780644
1-(4-cyclopentylsulfanyl-3-nitrophenyl)sulfonyl-4-methylpiperazine
CID 7963566
4-methyl-1-[3-nitro-4-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylphenyl]sulfonylpiperidine
CID 24508502
1-methyl-4-(3-nitro-4-phenylsulfanylphenyl)sulfonylpiperazin-1-ium
CID 9279159
N-[2-(dimethylamino)ethyl]-3-nitro-4-(1-phenyltetrazol-5-yl)sulfanylbenzenesulfonamide
CID 4841400
4-(3-nitro-4-phenylsulfanylphenyl)sulfonylmorpholine
CID 4811406

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[4-[1-(2-methylphenyl)tetrazol-5-yl]sulfanyl-3-nitrophenyl]sulfonylpiperazine?
The IUPAC name of 1-methyl-4-[4-[1-(2-methylphenyl)tetrazol-5-yl]sulfanyl-3-nitrophenyl]sulfonylpiperazine (CID 4841337) is 1-methyl-4-[4-[1-(2-methylphenyl)tetrazol-5-yl]sulfanyl-3-nitrophenyl]sulfonylpiperazine.
What is the SMILES notation for 1-methyl-4-[4-[1-(2-methylphenyl)tetrazol-5-yl]sulfanyl-3-nitrophenyl]sulfonylpiperazine?
The canonical SMILES for 1-methyl-4-[4-[1-(2-methylphenyl)tetrazol-5-yl]sulfanyl-3-nitrophenyl]sulfonylpiperazine is Cc1ccccc1-n1nnnc1Sc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1[N+](=O)[O-].
What is the InChIKey of 1-methyl-4-[4-[1-(2-methylphenyl)tetrazol-5-yl]sulfanyl-3-nitrophenyl]sulfonylpiperazine?
The InChIKey is DGUSBUAAVQQIQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N7O4S2/c1-14-5-3-4-6-16(14)25-19(20-21-22-25)31-18-8-7-15(13-17(18)26(27)28)32(29,30)24-11-9-23(2)10-12-24/h3-8,13H,9-12H2,1-2H3.
What are the key properties of 1-methyl-4-[4-[1-(2-methylphenyl)tetrazol-5-yl]sulfanyl-3-nitrophenyl]sulfonylpiperazine?
1-methyl-4-[4-[1-(2-methylphenyl)tetrazol-5-yl]sulfanyl-3-nitrophenyl]sulfonylpiperazine has a molecular weight of 475.56 g/mol, XLogP of 1.97, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[4-[1-(2-methylphenyl)tetrazol-5-yl]sulfanyl-3-nitrophenyl]sulfonylpiperazine is sourced from PubChem (CID 4841337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).