1-[(2-bromo-8-methoxy-10,10-dimethyl-5,11-dihydrobenzo[b]fluoren-7-yl)sulfonyl]-4-methylpiperazine

C25H29BrN2O3S — CID 147793094

IUPAC1-[(2-bromo-8-methoxy-10,10-dimethyl-5,11-dihydrobenzo[b]fluoren-7-yl)sulfonyl]-4-methylpiperazine
SMILESCOc1cc2c(cc1S(=O)(=O)N1CCN(C)CC1)CC1=C(Cc3cc(Br)ccc31)C2(C)C
InChIInChI=1S/C25H29BrN2O3S/c1-25(2)21-15-23(31-4)24(32(29,30)28-9-7-27(3)8-10-28)14-17(21)12-20-19-6-5-18(26)11-16(19)13-22(20)25/h5-6,11,14-15H,7-10,12-13H2,1-4H3
InChIKeyHKAKKBISQLVTSI-UHFFFAOYSA-N
MW517.49 g/mol
LogP4.24
Rot. Bonds3

About 1-[(2-bromo-8-methoxy-10,10-dimethyl-5,11-dihydrobenzo[b]fluoren-7-yl)sulfonyl]-4-methylpiperazine

1-[(2-bromo-8-methoxy-10,10-dimethyl-5,11-dihydrobenzo[b]fluoren-7-yl)sulfonyl]-4-methylpiperazine (PubChem CID 147793094) has the molecular formula C25H29BrN2O3S and a molecular weight of 517.49 g/mol. Its IUPAC name is 1-[(2-bromo-8-methoxy-10,10-dimethyl-5,11-dihydrobenzo[b]fluoren-7-yl)sulfonyl]-4-methylpiperazine.

Molecular Properties

Compound Name1-[(2-bromo-8-methoxy-10,10-dimethyl-5,11-dihydrobenzo[b]fluoren-7-yl)sulfonyl]-4-methylpiperazine
PubChem CID147793094
Molecular FormulaC25H29BrN2O3S
Molecular Weight517.49 g/mol
Exact Mass516.11
IUPAC Name1-[(2-bromo-8-methoxy-10,10-dimethyl-5,11-dihydrobenzo[b]fluoren-7-yl)sulfonyl]-4-methylpiperazine
SMILESCOc1cc2c(cc1S(=O)(=O)N1CCN(C)CC1)CC1=C(Cc3cc(Br)ccc31)C2(C)C
InChIInChI=1S/C25H29BrN2O3S/c1-25(2)21-15-23(31-4)24(32(29,30)28-9-7-27(3)8-10-28)14-17(21)12-20-19-6-5-18(26)11-16(19)13-22(20)25/h5-6,11,14-15H,7-10,12-13H2,1-4H3
InChIKeyHKAKKBISQLVTSI-UHFFFAOYSA-N
XLogP4.24
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.49
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(2-bromo-8-methoxy-10,10-dimethyl-5,11-dihydrobenzo[b]fluoren-7-yl)sulfonyl]-4-methylpiperazine with MolForge

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Related Compounds

1-(5-bromo-2-methoxyphenyl)sulfonyl-4,4-dimethylpiperidine
CID 62922390
1-(2,5-dimethoxy-4-methylphenyl)sulfonyl-4-methylpiperazine
CID 6458543
1-(2-methoxy-5-methylphenyl)sulfonyl-4-methylpiperazine
CID 746471
2-bromo-8-methoxy-10,10-dimethyl-7-nitro-11H-benzo[b]fluoren-5-one
CID 149207171
3-methoxy-4-(4-methylpiperazin-1-yl)sulfonylbenzoic acid
CID 102694638
8-methoxy-6,6-dimethyl-9-(4-methylpiperazin-1-yl)sulfonyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
CID 66834612
7-chloro-8-methoxy-10,10-dimethyl-5,11-dihydrobenzo[b]fluorene-4-carbonitrile
CID 159996172
3-bromo-8-methoxy-5,6,6-trimethyl-9-(4-methylpiperazin-1-yl)sulfinyl-11H-benzo[b]carbazole
CID 139565016
1-(5-bromo-2-methoxyphenyl)sulfonyl-N-methylpiperidin-4-amine;hydrochloride
CID 119979931
4-(5-bromo-2,4-dimethoxyphenyl)sulfonylmorpholine
CID 13458319
[4-(5-bromo-2,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-phenylmethanone
CID 23964874
1-(5-bromo-2-methoxyphenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid
CID 63145982

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromo-8-methoxy-10,10-dimethyl-5,11-dihydrobenzo[b]fluoren-7-yl)sulfonyl]-4-methylpiperazine?
The IUPAC name of 1-[(2-bromo-8-methoxy-10,10-dimethyl-5,11-dihydrobenzo[b]fluoren-7-yl)sulfonyl]-4-methylpiperazine (CID 147793094) is 1-[(2-bromo-8-methoxy-10,10-dimethyl-5,11-dihydrobenzo[b]fluoren-7-yl)sulfonyl]-4-methylpiperazine.
What is the SMILES notation for 1-[(2-bromo-8-methoxy-10,10-dimethyl-5,11-dihydrobenzo[b]fluoren-7-yl)sulfonyl]-4-methylpiperazine?
The canonical SMILES for 1-[(2-bromo-8-methoxy-10,10-dimethyl-5,11-dihydrobenzo[b]fluoren-7-yl)sulfonyl]-4-methylpiperazine is COc1cc2c(cc1S(=O)(=O)N1CCN(C)CC1)CC1=C(Cc3cc(Br)ccc31)C2(C)C.
What is the InChIKey of 1-[(2-bromo-8-methoxy-10,10-dimethyl-5,11-dihydrobenzo[b]fluoren-7-yl)sulfonyl]-4-methylpiperazine?
The InChIKey is HKAKKBISQLVTSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29BrN2O3S/c1-25(2)21-15-23(31-4)24(32(29,30)28-9-7-27(3)8-10-28)14-17(21)12-20-19-6-5-18(26)11-16(19)13-22(20)25/h5-6,11,14-15H,7-10,12-13H2,1-4H3.
What are the key properties of 1-[(2-bromo-8-methoxy-10,10-dimethyl-5,11-dihydrobenzo[b]fluoren-7-yl)sulfonyl]-4-methylpiperazine?
1-[(2-bromo-8-methoxy-10,10-dimethyl-5,11-dihydrobenzo[b]fluoren-7-yl)sulfonyl]-4-methylpiperazine has a molecular weight of 517.49 g/mol, XLogP of 4.24, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromo-8-methoxy-10,10-dimethyl-5,11-dihydrobenzo[b]fluoren-7-yl)sulfonyl]-4-methylpiperazine is sourced from PubChem (CID 147793094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).