5-[(3S)-4-[4-(cyclopropylsulfonimidoyl)phenyl]-3-prop-1-ynylpiperazin-1-yl]sulfonylpyridin-2-amine

C21H25N5O3S2 — CID 73332122

IUPAC5-[(3S)-4-[4-(cyclopropylsulfonimidoyl)phenyl]-3-prop-1-ynylpiperazin-1-yl]sulfonylpyridin-2-amine
SMILES[H]N=S(=O)(c1ccc(N2CCN(S(=O)(=O)c3ccc(N)nc3)C[C@@H]2C#CC)cc1)C1CC1
InChIInChI=1S/C21H25N5O3S2/c1-2-3-17-15-25(31(28,29)20-10-11-21(22)24-14-20)12-13-26(17)16-4-6-18(7-5-16)30(23,27)19-8-9-19/h4-7,10-11,14,17,19,23H,8-9,12-13,15H2,1H3,(H2,22,24)/t17-,30?/m0/s1
InChIKeyVOWDKMQSGVDLAG-ZRYJOUNDSA-N
MW459.60 g/mol
LogP2.13
Rot. Bonds5

About 5-[(3S)-4-[4-(cyclopropylsulfonimidoyl)phenyl]-3-prop-1-ynylpiperazin-1-yl]sulfonylpyridin-2-amine

5-[(3S)-4-[4-(cyclopropylsulfonimidoyl)phenyl]-3-prop-1-ynylpiperazin-1-yl]sulfonylpyridin-2-amine (PubChem CID 73332122) has the molecular formula C21H25N5O3S2 and a molecular weight of 459.60 g/mol. Its IUPAC name is 5-[(3S)-4-[4-(cyclopropylsulfonimidoyl)phenyl]-3-prop-1-ynylpiperazin-1-yl]sulfonylpyridin-2-amine.

Molecular Properties

Compound Name5-[(3S)-4-[4-(cyclopropylsulfonimidoyl)phenyl]-3-prop-1-ynylpiperazin-1-yl]sulfonylpyridin-2-amine
PubChem CID73332122
Molecular FormulaC21H25N5O3S2
Molecular Weight459.60 g/mol
Exact Mass459.14
IUPAC Name5-[(3S)-4-[4-(cyclopropylsulfonimidoyl)phenyl]-3-prop-1-ynylpiperazin-1-yl]sulfonylpyridin-2-amine
SMILES[H]N=S(=O)(c1ccc(N2CCN(S(=O)(=O)c3ccc(N)nc3)C[C@@H]2C#CC)cc1)C1CC1
InChIInChI=1S/C21H25N5O3S2/c1-2-3-17-15-25(31(28,29)20-10-11-21(22)24-14-20)12-13-26(17)16-4-6-18(7-5-16)30(23,27)19-8-9-19/h4-7,10-11,14,17,19,23H,8-9,12-13,15H2,1H3,(H2,22,24)/t17-,30?/m0/s1
InChIKeyVOWDKMQSGVDLAG-ZRYJOUNDSA-N
XLogP2.13
TPSA120.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.60
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(2s)-4-[(6-Aminopyridin-3-Yl)sulfonyl]-2-(Prop-1-Yn-1-Yl)piperazin-1-Yl]-N-Methylbenzenesulfonamide
CID 73332274
5-{[(3s)-3-(Prop-1-Yn-1-Yl)-4-{4-[s-(Trifluoromethyl)sulfonimidoyl]phenyl}piperazin-1-Yl]sulfonyl}pyridin-2-Amine
CID 90065461
4-pyridin-2-yl-N-(4-sulfamoylphenyl)piperazine-1-carboxamide
CID 122187640
4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]benzenesulfonamide
CID 73331966
5-[(3S)-4-[4-[N-methyl-S-(trifluoromethyl)sulfonimidoyl]phenyl]-3-prop-1-ynylpiperazin-1-yl]sulfonylpyridin-2-amine
CID 73331967
4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]-N-cyclopropylbenzenesulfonamide
CID 73332120
5-[(3S)-4-[4-(methylsulfonimidoyl)phenyl]-3-prop-1-ynylpiperazin-1-yl]sulfonylpyridin-2-amine
CID 73332121
4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]-N-(cyclopropylmethyl)benzenesulfonamide
CID 73332123
5-[(3S)-3-prop-1-ynyl-4-[4-(trifluoromethylsulfonimidoyl)phenyl]piperazin-1-yl]sulfonylpyridin-2-amine
CID 73332273
6-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]-N-methylpyridine-3-sulfonamide
CID 73332275
4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]-N-propan-2-ylbenzenesulfonamide
CID 90043783
CID 90065460
CID 90065460

Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-4-[4-(cyclopropylsulfonimidoyl)phenyl]-3-prop-1-ynylpiperazin-1-yl]sulfonylpyridin-2-amine?
The IUPAC name of 5-[(3S)-4-[4-(cyclopropylsulfonimidoyl)phenyl]-3-prop-1-ynylpiperazin-1-yl]sulfonylpyridin-2-amine (CID 73332122) is 5-[(3S)-4-[4-(cyclopropylsulfonimidoyl)phenyl]-3-prop-1-ynylpiperazin-1-yl]sulfonylpyridin-2-amine.
What is the SMILES notation for 5-[(3S)-4-[4-(cyclopropylsulfonimidoyl)phenyl]-3-prop-1-ynylpiperazin-1-yl]sulfonylpyridin-2-amine?
The canonical SMILES for 5-[(3S)-4-[4-(cyclopropylsulfonimidoyl)phenyl]-3-prop-1-ynylpiperazin-1-yl]sulfonylpyridin-2-amine is [H]N=S(=O)(c1ccc(N2CCN(S(=O)(=O)c3ccc(N)nc3)C[C@@H]2C#CC)cc1)C1CC1.
What is the InChIKey of 5-[(3S)-4-[4-(cyclopropylsulfonimidoyl)phenyl]-3-prop-1-ynylpiperazin-1-yl]sulfonylpyridin-2-amine?
The InChIKey is VOWDKMQSGVDLAG-ZRYJOUNDSA-N. The full InChI is InChI=1S/C21H25N5O3S2/c1-2-3-17-15-25(31(28,29)20-10-11-21(22)24-14-20)12-13-26(17)16-4-6-18(7-5-16)30(23,27)19-8-9-19/h4-7,10-11,14,17,19,23H,8-9,12-13,15H2,1H3,(H2,22,24)/t17-,30?/m0/s1.
What are the key properties of 5-[(3S)-4-[4-(cyclopropylsulfonimidoyl)phenyl]-3-prop-1-ynylpiperazin-1-yl]sulfonylpyridin-2-amine?
5-[(3S)-4-[4-(cyclopropylsulfonimidoyl)phenyl]-3-prop-1-ynylpiperazin-1-yl]sulfonylpyridin-2-amine has a molecular weight of 459.60 g/mol, XLogP of 2.13, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S)-4-[4-(cyclopropylsulfonimidoyl)phenyl]-3-prop-1-ynylpiperazin-1-yl]sulfonylpyridin-2-amine is sourced from PubChem (CID 73332122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).