1-[(2S)-3-(4-methylphenyl)sulfonyl-2-phenylimidazolidin-1-yl]-2-piperidin-1-ium-1-ylethanone

C23H30N3O3S+ — CID 7355252

IUPAC1-[(2S)-3-(4-methylphenyl)sulfonyl-2-phenylimidazolidin-1-yl]-2-piperidin-1-ium-1-ylethanone
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)C[NH+]3CCCCC3)[C@@H]2c2ccccc2)cc1
InChIInChI=1S/C23H29N3O3S/c1-19-10-12-21(13-11-19)30(28,29)26-17-16-25(23(26)20-8-4-2-5-9-20)22(27)18-24-14-6-3-7-15-24/h2,4-5,8-13,23H,3,6-7,14-18H2,1H3/p+1/t23-/m0/s1
InChIKeyDMYBHIRIJDRNHH-QHCPKHFHSA-O
MW428.58 g/mol
LogP1.60
Rot. Bonds5

About 1-[(2S)-3-(4-methylphenyl)sulfonyl-2-phenylimidazolidin-1-yl]-2-piperidin-1-ium-1-ylethanone

1-[(2S)-3-(4-methylphenyl)sulfonyl-2-phenylimidazolidin-1-yl]-2-piperidin-1-ium-1-ylethanone (PubChem CID 7355252) has the molecular formula C23H30N3O3S+ and a molecular weight of 428.58 g/mol. Its IUPAC name is 1-[(2S)-3-(4-methylphenyl)sulfonyl-2-phenylimidazolidin-1-yl]-2-piperidin-1-ium-1-ylethanone.

Molecular Properties

Compound Name1-[(2S)-3-(4-methylphenyl)sulfonyl-2-phenylimidazolidin-1-yl]-2-piperidin-1-ium-1-ylethanone
PubChem CID7355252
Molecular FormulaC23H30N3O3S+
Molecular Weight428.58 g/mol
Exact Mass428.20
IUPAC Name1-[(2S)-3-(4-methylphenyl)sulfonyl-2-phenylimidazolidin-1-yl]-2-piperidin-1-ium-1-ylethanone
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)C[NH+]3CCCCC3)[C@@H]2c2ccccc2)cc1
InChIInChI=1S/C23H29N3O3S/c1-19-10-12-21(13-11-19)30(28,29)26-17-16-25(23(26)20-8-4-2-5-9-20)22(27)18-24-14-6-3-7-15-24/h2,4-5,8-13,23H,3,6-7,14-18H2,1H3/p+1/t23-/m0/s1
InChIKeyDMYBHIRIJDRNHH-QHCPKHFHSA-O
XLogP1.60
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.58
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2R)-3-(benzenesulfonyl)-2-phenylimidazolidin-1-yl]propan-1-one
CID 6935280
(Z)-methoxyimino-[2-[3-(4-methylphenyl)sulfonyl-2-phenylimidazolidin-1-yl]-2-oxoethyl]-oxidoazanium
CID 17052238
4-methyl-N-[1-[3-(4-methylphenyl)sulfonyl-2-phenylimidazolidin-1-yl]ethylidene]benzenesulfonamide
CID 4679193
4-methyl-N-[1-[(2S)-3-(4-methylphenyl)sulfonyl-2-phenylimidazolidin-1-yl]-2-piperidin-1-ylethylidene]benzenesulfonamide
CID 98138042
[(2S)-2-[4-(dimethylamino)phenyl]-3-(4-methylphenyl)sulfonylimidazolidin-1-yl]-phenylmethanone
CID 41354402
4-methyl-N-[1-[(2S)-3-(4-methylphenyl)sulfonyl-2-phenylimidazolidin-1-yl]-2-pyrrolidin-1-ylethylidene]benzenesulfonamide
CID 98138047
1-[(2R)-3-(benzenesulfonyl)-2-phenylimidazolidin-1-yl]ethanone
CID 742548
2,2,2-trifluoro-1-[(2R)-3-(4-methylphenyl)sulfonyl-2-phenyl-1,3-diazinan-1-yl]ethanone
CID 7355221
1-[2-(4-methoxyphenyl)-3-(4-methylphenyl)sulfonylimidazolidin-1-yl]-2-piperidin-1-ylethanone
CID 3368590
2-chloro-1-[(2S)-2-(4-methoxyphenyl)-3-(4-methylphenyl)sulfonylimidazolidin-1-yl]ethanone
CID 7355204
3-(4-chlorophenyl)sulfonyl-N,N-dimethyl-2-phenylimidazolidine-1-carboxamide
CID 17340702
1-[2-[4-(diethylamino)phenyl]-3-(4-methylphenyl)sulfonylimidazolidin-1-yl]ethanone
CID 2899171

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-3-(4-methylphenyl)sulfonyl-2-phenylimidazolidin-1-yl]-2-piperidin-1-ium-1-ylethanone?
The IUPAC name of 1-[(2S)-3-(4-methylphenyl)sulfonyl-2-phenylimidazolidin-1-yl]-2-piperidin-1-ium-1-ylethanone (CID 7355252) is 1-[(2S)-3-(4-methylphenyl)sulfonyl-2-phenylimidazolidin-1-yl]-2-piperidin-1-ium-1-ylethanone.
What is the SMILES notation for 1-[(2S)-3-(4-methylphenyl)sulfonyl-2-phenylimidazolidin-1-yl]-2-piperidin-1-ium-1-ylethanone?
The canonical SMILES for 1-[(2S)-3-(4-methylphenyl)sulfonyl-2-phenylimidazolidin-1-yl]-2-piperidin-1-ium-1-ylethanone is Cc1ccc(S(=O)(=O)N2CCN(C(=O)C[NH+]3CCCCC3)[C@@H]2c2ccccc2)cc1.
What is the InChIKey of 1-[(2S)-3-(4-methylphenyl)sulfonyl-2-phenylimidazolidin-1-yl]-2-piperidin-1-ium-1-ylethanone?
The InChIKey is DMYBHIRIJDRNHH-QHCPKHFHSA-O. The full InChI is InChI=1S/C23H29N3O3S/c1-19-10-12-21(13-11-19)30(28,29)26-17-16-25(23(26)20-8-4-2-5-9-20)22(27)18-24-14-6-3-7-15-24/h2,4-5,8-13,23H,3,6-7,14-18H2,1H3/p+1/t23-/m0/s1.
What are the key properties of 1-[(2S)-3-(4-methylphenyl)sulfonyl-2-phenylimidazolidin-1-yl]-2-piperidin-1-ium-1-ylethanone?
1-[(2S)-3-(4-methylphenyl)sulfonyl-2-phenylimidazolidin-1-yl]-2-piperidin-1-ium-1-ylethanone has a molecular weight of 428.58 g/mol, XLogP of 1.60, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-3-(4-methylphenyl)sulfonyl-2-phenylimidazolidin-1-yl]-2-piperidin-1-ium-1-ylethanone is sourced from PubChem (CID 7355252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).