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

C24H34N4O3S — CID 20945653

IUPACazepan-1-yl-[1,2,5-trimethyl-4-(4-phenylpiperazin-1-yl)sulfonylpyrrol-3-yl]methanone
SMILESCc1c(C(=O)N2CCCCCC2)c(S(=O)(=O)N2CCN(c3ccccc3)CC2)c(C)n1C
InChIInChI=1S/C24H34N4O3S/c1-19-22(24(29)27-13-9-4-5-10-14-27)23(20(2)25(19)3)32(30,31)28-17-15-26(16-18-28)21-11-7-6-8-12-21/h6-8,11-12H,4-5,9-10,13-18H2,1-3H3
InChIKeyUMOBGMFWEYIOAN-UHFFFAOYSA-N
MW458.63 g/mol
LogP3.17
Rot. Bonds4

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

azepan-1-yl-[1,2,5-trimethyl-4-(4-phenylpiperazin-1-yl)sulfonylpyrrol-3-yl]methanone (PubChem CID 20945653) has the molecular formula C24H34N4O3S and a molecular weight of 458.63 g/mol. Its IUPAC name is azepan-1-yl-[1,2,5-trimethyl-4-(4-phenylpiperazin-1-yl)sulfonylpyrrol-3-yl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[1,2,5-trimethyl-4-(4-phenylpiperazin-1-yl)sulfonylpyrrol-3-yl]methanone
PubChem CID20945653
Molecular FormulaC24H34N4O3S
Molecular Weight458.63 g/mol
Exact Mass458.24
IUPAC Nameazepan-1-yl-[1,2,5-trimethyl-4-(4-phenylpiperazin-1-yl)sulfonylpyrrol-3-yl]methanone
SMILESCc1c(C(=O)N2CCCCCC2)c(S(=O)(=O)N2CCN(c3ccccc3)CC2)c(C)n1C
InChIInChI=1S/C24H34N4O3S/c1-19-22(24(29)27-13-9-4-5-10-14-27)23(20(2)25(19)3)32(30,31)28-17-15-26(16-18-28)21-11-7-6-8-12-21/h6-8,11-12H,4-5,9-10,13-18H2,1-3H3
InChIKeyUMOBGMFWEYIOAN-UHFFFAOYSA-N
XLogP3.17
TPSA65.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.63
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

azepan-1-yl-[1,2,5-trimethyl-4-(4-piperidin-1-ylpiperidin-1-yl)sulfonylpyrrol-3-yl]methanone
CID 20945680
[4-(4-benzylpiperidin-1-yl)sulfonyl-1,2,5-trimethylpyrrol-3-yl]-(4-methylpiperidin-1-yl)methanone
CID 20958540
(4-methyl-3-piperidin-1-ylsulfonylphenyl)-(4-phenylpiperazin-1-yl)methanone
CID 1070097
[5-(azepan-1-ylsulfonyl)-2-methylphenyl]-(4-phenylpiperazin-1-yl)methanone
CID 28590325
[4-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl-1,5-dimethylpyrrol-2-yl]-piperidin-1-ylmethanone
CID 53068718
N-[4-[[1,2,5-trimethyl-4-(piperidine-1-carbonyl)pyrrol-3-yl]sulfonylamino]phenyl]acetamide
CID 46339466
1,2,5-trimethyl-4-(pyrrolidine-1-carbonyl)-N-[2-(trifluoromethyl)phenyl]pyrrole-3-sulfonamide
CID 20945277
4-(azepane-1-carbonyl)-1,2,5-trimethyl-N-[(4-methylphenyl)methyl]pyrrole-3-sulfonamide
CID 20945650
1-(4-phenylpiperazin-1-yl)-2-piperidin-1-ylethane-1,2-dione
CID 2200683
N-[4-[[1,2,5-trimethyl-4-(pyrrolidine-1-carbonyl)pyrrol-3-yl]sulfonylamino]phenyl]acetamide
CID 46339462
[2-(4-phenylpiperazine-1-carbonyl)cyclopropyl]-piperidin-1-ylmethanone
CID 109132218
1-(3-chloro-2-methylphenyl)sulfonyl-4-phenylpiperazine
CID 11951648

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[1,2,5-trimethyl-4-(4-phenylpiperazin-1-yl)sulfonylpyrrol-3-yl]methanone?
The IUPAC name of azepan-1-yl-[1,2,5-trimethyl-4-(4-phenylpiperazin-1-yl)sulfonylpyrrol-3-yl]methanone (CID 20945653) is azepan-1-yl-[1,2,5-trimethyl-4-(4-phenylpiperazin-1-yl)sulfonylpyrrol-3-yl]methanone.
What is the SMILES notation for azepan-1-yl-[1,2,5-trimethyl-4-(4-phenylpiperazin-1-yl)sulfonylpyrrol-3-yl]methanone?
The canonical SMILES for azepan-1-yl-[1,2,5-trimethyl-4-(4-phenylpiperazin-1-yl)sulfonylpyrrol-3-yl]methanone is Cc1c(C(=O)N2CCCCCC2)c(S(=O)(=O)N2CCN(c3ccccc3)CC2)c(C)n1C.
What is the InChIKey of azepan-1-yl-[1,2,5-trimethyl-4-(4-phenylpiperazin-1-yl)sulfonylpyrrol-3-yl]methanone?
The InChIKey is UMOBGMFWEYIOAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O3S/c1-19-22(24(29)27-13-9-4-5-10-14-27)23(20(2)25(19)3)32(30,31)28-17-15-26(16-18-28)21-11-7-6-8-12-21/h6-8,11-12H,4-5,9-10,13-18H2,1-3H3.
What are the key properties of azepan-1-yl-[1,2,5-trimethyl-4-(4-phenylpiperazin-1-yl)sulfonylpyrrol-3-yl]methanone?
azepan-1-yl-[1,2,5-trimethyl-4-(4-phenylpiperazin-1-yl)sulfonylpyrrol-3-yl]methanone has a molecular weight of 458.63 g/mol, XLogP of 3.17, 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-phenylpiperazin-1-yl)sulfonylpyrrol-3-yl]methanone is sourced from PubChem (CID 20945653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).