1-ethylsulfonyl-4-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]sulfonylpiperazine

C18H29N3O6S3 — CID 1452453

IUPAC1-ethylsulfonyl-4-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]sulfonylpiperazine
SMILESCCS(=O)(=O)N1CCN(S(=O)(=O)c2ccc(S(=O)(=O)N3CCC[C@H](C)C3)cc2)CC1
InChIInChI=1S/C18H29N3O6S3/c1-3-28(22,23)19-11-13-20(14-12-19)29(24,25)17-6-8-18(9-7-17)30(26,27)21-10-4-5-16(2)15-21/h6-9,16H,3-5,10-15H2,1-2H3/t16-/m0/s1
InChIKeyUNFCORFTQSTJRC-INIZCTEOSA-N
MW479.65 g/mol
LogP0.76
Rot. Bonds6

About 1-ethylsulfonyl-4-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]sulfonylpiperazine

1-ethylsulfonyl-4-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]sulfonylpiperazine (PubChem CID 1452453) has the molecular formula C18H29N3O6S3 and a molecular weight of 479.65 g/mol. Its IUPAC name is 1-ethylsulfonyl-4-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]sulfonylpiperazine.

Molecular Properties

Compound Name1-ethylsulfonyl-4-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]sulfonylpiperazine
PubChem CID1452453
Molecular FormulaC18H29N3O6S3
Molecular Weight479.65 g/mol
Exact Mass479.12
IUPAC Name1-ethylsulfonyl-4-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]sulfonylpiperazine
SMILESCCS(=O)(=O)N1CCN(S(=O)(=O)c2ccc(S(=O)(=O)N3CCC[C@H](C)C3)cc2)CC1
InChIInChI=1S/C18H29N3O6S3/c1-3-28(22,23)19-11-13-20(14-12-19)29(24,25)17-6-8-18(9-7-17)30(26,27)21-10-4-5-16(2)15-21/h6-9,16H,3-5,10-15H2,1-2H3/t16-/m0/s1
InChIKeyUNFCORFTQSTJRC-INIZCTEOSA-N
XLogP0.76
TPSA112.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.65
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]sulfonylazepane
CID 3184670
(3S)-3-methyl-1-(4-methylphenyl)sulfonylpiperidine
CID 668967
(3S)-1-(4-chlorophenyl)sulfonyl-3-methylpiperidine
CID 710396
(3S)-3-methyl-1-(4-phenylphenyl)sulfonylpiperidine
CID 40714493
4-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzoic acid
CID 1132674
4-(3-methylpiperidin-1-yl)sulfonylbenzoic acid
CID 2770974
4-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzoate
CID 6969777
3,5-dimethyl-1-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylpiperidine
CID 17441399
N,N-diethyl-4-(3-methylpiperidin-1-yl)sulfonylbenzamide
CID 78777244
1-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]pyrrolidine-2,5-dione
CID 42347051
N-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]acetamide
CID 743584
N-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]acetamide
CID 743581

Frequently Asked Questions

What is the IUPAC name of 1-ethylsulfonyl-4-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]sulfonylpiperazine?
The IUPAC name of 1-ethylsulfonyl-4-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]sulfonylpiperazine (CID 1452453) is 1-ethylsulfonyl-4-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]sulfonylpiperazine.
What is the SMILES notation for 1-ethylsulfonyl-4-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]sulfonylpiperazine?
The canonical SMILES for 1-ethylsulfonyl-4-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]sulfonylpiperazine is CCS(=O)(=O)N1CCN(S(=O)(=O)c2ccc(S(=O)(=O)N3CCC[C@H](C)C3)cc2)CC1.
What is the InChIKey of 1-ethylsulfonyl-4-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]sulfonylpiperazine?
The InChIKey is UNFCORFTQSTJRC-INIZCTEOSA-N. The full InChI is InChI=1S/C18H29N3O6S3/c1-3-28(22,23)19-11-13-20(14-12-19)29(24,25)17-6-8-18(9-7-17)30(26,27)21-10-4-5-16(2)15-21/h6-9,16H,3-5,10-15H2,1-2H3/t16-/m0/s1.
What are the key properties of 1-ethylsulfonyl-4-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]sulfonylpiperazine?
1-ethylsulfonyl-4-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]sulfonylpiperazine has a molecular weight of 479.65 g/mol, XLogP of 0.76, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfonyl-4-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]sulfonylpiperazine is sourced from PubChem (CID 1452453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).