methanesulfonic acid;1-methyl-4-(3-nitro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazine

C21H29N3O8S3 — CID 3049434

IUPACmethanesulfonic acid;1-methyl-4-(3-nitro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazine
SMILESCN1CCN(C2Cc3cc([N+](=O)[O-])ccc3Sc3ccccc32)CC1.CS(=O)(=O)O.CS(=O)(=O)O
InChIInChI=1S/C19H21N3O2S.2CH4O3S/c1-20-8-10-21(11-9-20)17-13-14-12-15(22(23)24)6-7-18(14)25-19-5-3-2-4-16(17)19;2*1-5(2,3)4/h2-7,12,17H,8-11,13H2,1H3;2*1H3,(H,2,3,4)
InChIKeyKIYMEQDYNWFDLS-UHFFFAOYSA-N
MW547.68 g/mol
LogP2.60
Rot. Bonds2

About methanesulfonic acid;1-methyl-4-(3-nitro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazine

methanesulfonic acid;1-methyl-4-(3-nitro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazine (PubChem CID 3049434) has the molecular formula C21H29N3O8S3 and a molecular weight of 547.68 g/mol. Its IUPAC name is methanesulfonic acid;1-methyl-4-(3-nitro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazine.

Molecular Properties

Compound Namemethanesulfonic acid;1-methyl-4-(3-nitro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazine
PubChem CID3049434
Molecular FormulaC21H29N3O8S3
Molecular Weight547.68 g/mol
Exact Mass547.11
IUPAC Namemethanesulfonic acid;1-methyl-4-(3-nitro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazine
SMILESCN1CCN(C2Cc3cc([N+](=O)[O-])ccc3Sc3ccccc32)CC1.CS(=O)(=O)O.CS(=O)(=O)O
InChIInChI=1S/C19H21N3O2S.2CH4O3S/c1-20-8-10-21(11-9-20)17-13-14-12-15(22(23)24)6-7-18(14)25-19-5-3-2-4-16(17)19;2*1-5(2,3)4/h2-7,12,17H,8-11,13H2,1H3;2*1H3,(H,2,3,4)
InChIKeyKIYMEQDYNWFDLS-UHFFFAOYSA-N
XLogP2.60
TPSA158.36 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.68
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_676_A(10)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(Z)-but-2-enedioic acid;1-methyl-4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazine
CID 20840426
2-[4-[(5S)-9-fluoro-3-nitro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]ethanol
CID 92857496
2-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;methanesulfonic acid
CID 3070446
(Z)-but-2-enedioic acid;1-(2,3-dimethoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine;hydrate
CID 20840931
1-[(1S)-3,3-difluoro-5-nitro-1,2-dihydroinden-1-yl]-4-methylpiperazine;sulfane
CID 159039089
(1R,1aS,6aS)-N-(2-methylsulfonyl-4-nitrophenyl)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-amine
CID 124861826
(1R,1aS,6aR)-N-(2-methylsulfonyl-4-nitrophenyl)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-amine
CID 124861827
1-(2,3-dihydro-1H-inden-1-yl)-4-(3-nitrophenyl)sulfonylpiperazine
CID 110399892
2-methyl-10-nitro-7-(4-nitrophenyl)-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline
CID 13457926
5-methyl-3-nitrobenzo[b][1,4]benzothiazepin-6-one
CID 23658673
methyl 2-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]acetate
CID 170335545
3,5-dimethyl-8-nitro-1,2,4,5-tetrahydro-3-benzazepine
CID 57437918

Frequently Asked Questions

What is the IUPAC name of methanesulfonic acid;1-methyl-4-(3-nitro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazine?
The IUPAC name of methanesulfonic acid;1-methyl-4-(3-nitro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazine (CID 3049434) is methanesulfonic acid;1-methyl-4-(3-nitro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazine.
What is the SMILES notation for methanesulfonic acid;1-methyl-4-(3-nitro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazine?
The canonical SMILES for methanesulfonic acid;1-methyl-4-(3-nitro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazine is CN1CCN(C2Cc3cc([N+](=O)[O-])ccc3Sc3ccccc32)CC1.CS(=O)(=O)O.CS(=O)(=O)O.
What is the InChIKey of methanesulfonic acid;1-methyl-4-(3-nitro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazine?
The InChIKey is KIYMEQDYNWFDLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2S.2CH4O3S/c1-20-8-10-21(11-9-20)17-13-14-12-15(22(23)24)6-7-18(14)25-19-5-3-2-4-16(17)19;2*1-5(2,3)4/h2-7,12,17H,8-11,13H2,1H3;2*1H3,(H,2,3,4).
What are the key properties of methanesulfonic acid;1-methyl-4-(3-nitro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazine?
methanesulfonic acid;1-methyl-4-(3-nitro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazine has a molecular weight of 547.68 g/mol, XLogP of 2.60, 2 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methanesulfonic acid;1-methyl-4-(3-nitro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazine is sourced from PubChem (CID 3049434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).