(4-benzylsulfonylpiperazin-1-yl)-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methanone

C21H29N3O3S — CID 9298842

IUPAC(4-benzylsulfonylpiperazin-1-yl)-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methanone
SMILESCc1cc(C(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)c(C)n1C(C)C
InChIInChI=1S/C21H29N3O3S/c1-16(2)24-17(3)14-20(18(24)4)21(25)22-10-12-23(13-11-22)28(26,27)15-19-8-6-5-7-9-19/h5-9,14,16H,10-13,15H2,1-4H3
InChIKeyNVTFRFGZKQGCFF-UHFFFAOYSA-N
MW403.55 g/mol
LogP2.97
Rot. Bonds5

About (4-benzylsulfonylpiperazin-1-yl)-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methanone

(4-benzylsulfonylpiperazin-1-yl)-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methanone (PubChem CID 9298842) has the molecular formula C21H29N3O3S and a molecular weight of 403.55 g/mol. Its IUPAC name is (4-benzylsulfonylpiperazin-1-yl)-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methanone.

Molecular Properties

Compound Name(4-benzylsulfonylpiperazin-1-yl)-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methanone
PubChem CID9298842
Molecular FormulaC21H29N3O3S
Molecular Weight403.55 g/mol
Exact Mass403.19
IUPAC Name(4-benzylsulfonylpiperazin-1-yl)-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methanone
SMILESCc1cc(C(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)c(C)n1C(C)C
InChIInChI=1S/C21H29N3O3S/c1-16(2)24-17(3)14-20(18(24)4)21(25)22-10-12-23(13-11-22)28(26,27)15-19-8-6-5-7-9-19/h5-9,14,16H,10-13,15H2,1-4H3
InChIKeyNVTFRFGZKQGCFF-UHFFFAOYSA-N
XLogP2.97
TPSA62.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.55
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-benzylsulfonylpiperazin-1-yl)-1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)ethanone
CID 8694229
(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-(4-methylsulfonylpiperazin-1-yl)methanone
CID 110804556
(4-benzylsulfonylpiperazin-1-yl)-(2-hydroxyphenyl)methanone
CID 51151956
1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]ethanone
CID 110658866
(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 9105727
(2-aminophenyl)-(4-benzylsulfonylpiperazin-1-yl)methanone;hydrochloride
CID 119943877
2-amino-1-(4-benzylsulfonylpiperazin-1-yl)propan-1-one
CID 119270045
(4-benzylsulfonylpiperazin-1-yl)-(4,5-dichloro-6-methyl-3-pyridinyl)methanone
CID 71914403
[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]-(2-methylphenyl)methanone
CID 110365411
1-(4-benzylsulfonylpiperazin-1-yl)-2-ethylbutan-1-one
CID 78779180
(4-benzylsulfonylpiperazin-1-yl)-(1-methylpyrrol-3-yl)methanone
CID 110805281
1-(4-benzylsulfonylpiperazin-1-yl)-2-(3-methylphenyl)ethanone
CID 110818901

Frequently Asked Questions

What is the IUPAC name of (4-benzylsulfonylpiperazin-1-yl)-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methanone?
The IUPAC name of (4-benzylsulfonylpiperazin-1-yl)-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methanone (CID 9298842) is (4-benzylsulfonylpiperazin-1-yl)-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methanone.
What is the SMILES notation for (4-benzylsulfonylpiperazin-1-yl)-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methanone?
The canonical SMILES for (4-benzylsulfonylpiperazin-1-yl)-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methanone is Cc1cc(C(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)c(C)n1C(C)C.
What is the InChIKey of (4-benzylsulfonylpiperazin-1-yl)-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methanone?
The InChIKey is NVTFRFGZKQGCFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3S/c1-16(2)24-17(3)14-20(18(24)4)21(25)22-10-12-23(13-11-22)28(26,27)15-19-8-6-5-7-9-19/h5-9,14,16H,10-13,15H2,1-4H3.
What are the key properties of (4-benzylsulfonylpiperazin-1-yl)-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methanone?
(4-benzylsulfonylpiperazin-1-yl)-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methanone has a molecular weight of 403.55 g/mol, XLogP of 2.97, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylsulfonylpiperazin-1-yl)-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methanone is sourced from PubChem (CID 9298842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).