azepan-1-yl-[1,2,5-trimethyl-4-(4-piperidin-1-ylpiperidin-1-yl)sulfonylpyrrol-3-yl]methanone

C24H40N4O3S — CID 20945680

IUPACazepan-1-yl-[1,2,5-trimethyl-4-(4-piperidin-1-ylpiperidin-1-yl)sulfonylpyrrol-3-yl]methanone
SMILESCc1c(C(=O)N2CCCCCC2)c(S(=O)(=O)N2CCC(N3CCCCC3)CC2)c(C)n1C
InChIInChI=1S/C24H40N4O3S/c1-19-22(24(29)27-15-7-4-5-8-16-27)23(20(2)25(19)3)32(30,31)28-17-11-21(12-18-28)26-13-9-6-10-14-26/h21H,4-18H2,1-3H3
InChIKeyNETLPXLOGBPCFM-UHFFFAOYSA-N
MW464.68 g/mol
LogP3.30
Rot. Bonds4

About azepan-1-yl-[1,2,5-trimethyl-4-(4-piperidin-1-ylpiperidin-1-yl)sulfonylpyrrol-3-yl]methanone

azepan-1-yl-[1,2,5-trimethyl-4-(4-piperidin-1-ylpiperidin-1-yl)sulfonylpyrrol-3-yl]methanone (PubChem CID 20945680) has the molecular formula C24H40N4O3S and a molecular weight of 464.68 g/mol. Its IUPAC name is azepan-1-yl-[1,2,5-trimethyl-4-(4-piperidin-1-ylpiperidin-1-yl)sulfonylpyrrol-3-yl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[1,2,5-trimethyl-4-(4-piperidin-1-ylpiperidin-1-yl)sulfonylpyrrol-3-yl]methanone
PubChem CID20945680
Molecular FormulaC24H40N4O3S
Molecular Weight464.68 g/mol
Exact Mass464.28
IUPAC Nameazepan-1-yl-[1,2,5-trimethyl-4-(4-piperidin-1-ylpiperidin-1-yl)sulfonylpyrrol-3-yl]methanone
SMILESCc1c(C(=O)N2CCCCCC2)c(S(=O)(=O)N2CCC(N3CCCCC3)CC2)c(C)n1C
InChIInChI=1S/C24H40N4O3S/c1-19-22(24(29)27-15-7-4-5-8-16-27)23(20(2)25(19)3)32(30,31)28-17-11-21(12-18-28)26-13-9-6-10-14-26/h21H,4-18H2,1-3H3
InChIKeyNETLPXLOGBPCFM-UHFFFAOYSA-N
XLogP3.30
TPSA65.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.68
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze azepan-1-yl-[1,2,5-trimethyl-4-(4-piperidin-1-ylpiperidin-1-yl)sulfonylpyrrol-3-yl]methanone with MolForge

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Related Compounds

azepan-1-yl-[1,2,5-trimethyl-4-(4-phenylpiperazin-1-yl)sulfonylpyrrol-3-yl]methanone
CID 20945653
[4-(4-cyclohexylpiperazin-1-yl)sulfonyl-2,5-dimethyl-1H-pyrrol-3-yl]-piperidin-1-ylmethanone
CID 20945200
[4-(4-benzylpiperidin-1-yl)sulfonyl-1,2,5-trimethylpyrrol-3-yl]-(4-methylpiperidin-1-yl)methanone
CID 20958540
4-(azepane-1-carbonyl)-N-[(2R)-butan-2-yl]-1,2,5-trimethylpyrrole-3-sulfonamide
CID 92715746
ethyl 1,2,5-trimethyl-4-pyrrolidin-1-ylsulfonylpyrrole-3-carboxylate
CID 20927282
ethyl 1,2,5-trimethyl-4-[(3S)-3-(piperidine-1-carbonyl)piperidin-1-yl]sulfonylpyrrole-3-carboxylate
CID 92502426
ethyl 4-[4-(cyclohexylcarbamoyl)piperidin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate
CID 53094688
N-[4-[[1,2,5-trimethyl-4-(piperidine-1-carbonyl)pyrrol-3-yl]sulfonylamino]phenyl]acetamide
CID 46339466
4-(azepane-1-carbonyl)-1,2,5-trimethyl-N-[(4-methylphenyl)methyl]pyrrole-3-sulfonamide
CID 20945650
ethyl 4-[4-(cyclopentylcarbamoyl)piperidin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate
CID 53094690
4-(azepane-1-carbonyl)-N-(4-bromo-3-methylphenyl)-1,2,5-trimethylpyrrole-3-sulfonamide
CID 20945681
methyl 4-[[1,2,5-trimethyl-4-(piperidine-1-carbonyl)pyrrol-3-yl]sulfonylamino]benzoate
CID 20945506

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[1,2,5-trimethyl-4-(4-piperidin-1-ylpiperidin-1-yl)sulfonylpyrrol-3-yl]methanone?
The IUPAC name of azepan-1-yl-[1,2,5-trimethyl-4-(4-piperidin-1-ylpiperidin-1-yl)sulfonylpyrrol-3-yl]methanone (CID 20945680) is azepan-1-yl-[1,2,5-trimethyl-4-(4-piperidin-1-ylpiperidin-1-yl)sulfonylpyrrol-3-yl]methanone.
What is the SMILES notation for azepan-1-yl-[1,2,5-trimethyl-4-(4-piperidin-1-ylpiperidin-1-yl)sulfonylpyrrol-3-yl]methanone?
The canonical SMILES for azepan-1-yl-[1,2,5-trimethyl-4-(4-piperidin-1-ylpiperidin-1-yl)sulfonylpyrrol-3-yl]methanone is Cc1c(C(=O)N2CCCCCC2)c(S(=O)(=O)N2CCC(N3CCCCC3)CC2)c(C)n1C.
What is the InChIKey of azepan-1-yl-[1,2,5-trimethyl-4-(4-piperidin-1-ylpiperidin-1-yl)sulfonylpyrrol-3-yl]methanone?
The InChIKey is NETLPXLOGBPCFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40N4O3S/c1-19-22(24(29)27-15-7-4-5-8-16-27)23(20(2)25(19)3)32(30,31)28-17-11-21(12-18-28)26-13-9-6-10-14-26/h21H,4-18H2,1-3H3.
What are the key properties of azepan-1-yl-[1,2,5-trimethyl-4-(4-piperidin-1-ylpiperidin-1-yl)sulfonylpyrrol-3-yl]methanone?
azepan-1-yl-[1,2,5-trimethyl-4-(4-piperidin-1-ylpiperidin-1-yl)sulfonylpyrrol-3-yl]methanone has a molecular weight of 464.68 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[1,2,5-trimethyl-4-(4-piperidin-1-ylpiperidin-1-yl)sulfonylpyrrol-3-yl]methanone is sourced from PubChem (CID 20945680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).