(4-benzylsulfonylpiperazin-1-yl)-(1-methylpyrrol-3-yl)methanone

C17H21N3O3S — CID 110805281

IUPAC(4-benzylsulfonylpiperazin-1-yl)-(1-methylpyrrol-3-yl)methanone
SMILESCn1ccc(C(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)c1
InChIInChI=1S/C17H21N3O3S/c1-18-8-7-16(13-18)17(21)19-9-11-20(12-10-19)24(22,23)14-15-5-3-2-4-6-15/h2-8,13H,9-12,14H2,1H3
InChIKeySMJOOJFYCMNZPO-UHFFFAOYSA-N
MW347.44 g/mol
LogP1.31
Rot. Bonds4

About (4-benzylsulfonylpiperazin-1-yl)-(1-methylpyrrol-3-yl)methanone

(4-benzylsulfonylpiperazin-1-yl)-(1-methylpyrrol-3-yl)methanone (PubChem CID 110805281) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is (4-benzylsulfonylpiperazin-1-yl)-(1-methylpyrrol-3-yl)methanone.

Molecular Properties

Compound Name(4-benzylsulfonylpiperazin-1-yl)-(1-methylpyrrol-3-yl)methanone
PubChem CID110805281
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC Name(4-benzylsulfonylpiperazin-1-yl)-(1-methylpyrrol-3-yl)methanone
SMILESCn1ccc(C(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)c1
InChIInChI=1S/C17H21N3O3S/c1-18-8-7-16(13-18)17(21)19-9-11-20(12-10-19)24(22,23)14-15-5-3-2-4-6-15/h2-8,13H,9-12,14H2,1H3
InChIKeySMJOOJFYCMNZPO-UHFFFAOYSA-N
XLogP1.31
TPSA62.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]-(1-methylpyrrol-3-yl)methanone
CID 110805309
(4-benzylsulfonylpiperazin-1-yl)-(1-methylpyrazol-4-yl)methanone
CID 9226953
(4-ethylsulfonyl-1,4-diazepan-1-yl)-(1-methylpyrrol-3-yl)methanone
CID 110810097
(4-benzylsulfonylpiperazin-1-yl)-(2-hydroxyphenyl)methanone
CID 51151956
(4-benzylsulfonylpiperazin-1-yl)-[4-(diethylamino)phenyl]methanone
CID 9153899
(4-benzylsulfonylpiperazin-1-yl)-[3,5-bis(trifluoromethyl)phenyl]methanone
CID 27757367
(4-benzylsulfonylpiperazin-1-yl)-(4-butoxyphenyl)methanone
CID 9299390
(2-aminophenyl)-(4-benzylsulfonylpiperazin-1-yl)methanone;hydrochloride
CID 119943877
5-(4-benzylsulfonylpiperazine-1-carbonyl)pyrazine-2-carboxylic acid
CID 120684796
(4-benzylpiperazin-1-yl)-[4-(morpholin-4-ylsulfonylmethyl)phenyl]methanone
CID 28631992
(4-benzylsulfonyl-1,4-diazepan-1-yl)-pyridin-3-ylmethanone
CID 110798876
[4-[(3-methylphenyl)methylsulfonyl]-1,4-diazepan-1-yl]-phenylmethanone
CID 110798205

Frequently Asked Questions

What is the IUPAC name of (4-benzylsulfonylpiperazin-1-yl)-(1-methylpyrrol-3-yl)methanone?
The IUPAC name of (4-benzylsulfonylpiperazin-1-yl)-(1-methylpyrrol-3-yl)methanone (CID 110805281) is (4-benzylsulfonylpiperazin-1-yl)-(1-methylpyrrol-3-yl)methanone.
What is the SMILES notation for (4-benzylsulfonylpiperazin-1-yl)-(1-methylpyrrol-3-yl)methanone?
The canonical SMILES for (4-benzylsulfonylpiperazin-1-yl)-(1-methylpyrrol-3-yl)methanone is Cn1ccc(C(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)c1.
What is the InChIKey of (4-benzylsulfonylpiperazin-1-yl)-(1-methylpyrrol-3-yl)methanone?
The InChIKey is SMJOOJFYCMNZPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-18-8-7-16(13-18)17(21)19-9-11-20(12-10-19)24(22,23)14-15-5-3-2-4-6-15/h2-8,13H,9-12,14H2,1H3.
What are the key properties of (4-benzylsulfonylpiperazin-1-yl)-(1-methylpyrrol-3-yl)methanone?
(4-benzylsulfonylpiperazin-1-yl)-(1-methylpyrrol-3-yl)methanone has a molecular weight of 347.44 g/mol, XLogP of 1.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylsulfonylpiperazin-1-yl)-(1-methylpyrrol-3-yl)methanone is sourced from PubChem (CID 110805281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).