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

C19H23N5O3S2 — CID 73332121

IUPAC5-[(3S)-4-[4-(methylsulfonimidoyl)phenyl]-3-prop-1-ynylpiperazin-1-yl]sulfonylpyridin-2-amine
SMILES[H]N=S(C)(=O)c1ccc(N2CCN(S(=O)(=O)c3ccc(N)nc3)C[C@@H]2C#CC)cc1
InChIInChI=1S/C19H23N5O3S2/c1-3-4-16-14-23(29(26,27)18-9-10-19(20)22-13-18)11-12-24(16)15-5-7-17(8-6-15)28(2,21)25/h5-10,13,16,21H,11-12,14H2,1-2H3,(H2,20,22)/t16-,28?/m0/s1
InChIKeyKDHPBMMGSYQNAI-WCZHWJSASA-N
MW433.56 g/mol
LogP1.60
Rot. Bonds4

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

5-[(3S)-4-[4-(methylsulfonimidoyl)phenyl]-3-prop-1-ynylpiperazin-1-yl]sulfonylpyridin-2-amine (PubChem CID 73332121) has the molecular formula C19H23N5O3S2 and a molecular weight of 433.56 g/mol. Its IUPAC name is 5-[(3S)-4-[4-(methylsulfonimidoyl)phenyl]-3-prop-1-ynylpiperazin-1-yl]sulfonylpyridin-2-amine.

Molecular Properties

Compound Name5-[(3S)-4-[4-(methylsulfonimidoyl)phenyl]-3-prop-1-ynylpiperazin-1-yl]sulfonylpyridin-2-amine
PubChem CID73332121
Molecular FormulaC19H23N5O3S2
Molecular Weight433.56 g/mol
Exact Mass433.12
IUPAC Name5-[(3S)-4-[4-(methylsulfonimidoyl)phenyl]-3-prop-1-ynylpiperazin-1-yl]sulfonylpyridin-2-amine
SMILES[H]N=S(C)(=O)c1ccc(N2CCN(S(=O)(=O)c3ccc(N)nc3)C[C@@H]2C#CC)cc1
InChIInChI=1S/C19H23N5O3S2/c1-3-4-16-14-23(29(26,27)18-9-10-19(20)22-13-18)11-12-24(16)15-5-7-17(8-6-15)28(2,21)25/h5-10,13,16,21H,11-12,14H2,1-2H3,(H2,20,22)/t16-,28?/m0/s1
InChIKeyKDHPBMMGSYQNAI-WCZHWJSASA-N
XLogP1.60
TPSA120.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.56
LogP ≤ 51.60
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

Sulfapyridine
CID 5336
Sulfapyridine Sodium
CID 23667654
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
2-(4-pyridin-2-ylpiperazin-1-yl)-N-(4-sulfamoylphenyl)acetamide
CID 20970546
N-[4-(4-pyridin-2-ylpiperazin-1-yl)sulfonylphenyl]prop-2-enamide
CID 56953735
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-(cyclopropylsulfonimidoyl)phenyl]-3-prop-1-ynylpiperazin-1-yl]sulfonylpyridin-2-amine
CID 73332122
4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]-N-(cyclopropylmethyl)benzenesulfonamide
CID 73332123

Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-4-[4-(methylsulfonimidoyl)phenyl]-3-prop-1-ynylpiperazin-1-yl]sulfonylpyridin-2-amine?
The IUPAC name of 5-[(3S)-4-[4-(methylsulfonimidoyl)phenyl]-3-prop-1-ynylpiperazin-1-yl]sulfonylpyridin-2-amine (CID 73332121) is 5-[(3S)-4-[4-(methylsulfonimidoyl)phenyl]-3-prop-1-ynylpiperazin-1-yl]sulfonylpyridin-2-amine.
What is the SMILES notation for 5-[(3S)-4-[4-(methylsulfonimidoyl)phenyl]-3-prop-1-ynylpiperazin-1-yl]sulfonylpyridin-2-amine?
The canonical SMILES for 5-[(3S)-4-[4-(methylsulfonimidoyl)phenyl]-3-prop-1-ynylpiperazin-1-yl]sulfonylpyridin-2-amine is [H]N=S(C)(=O)c1ccc(N2CCN(S(=O)(=O)c3ccc(N)nc3)C[C@@H]2C#CC)cc1.
What is the InChIKey of 5-[(3S)-4-[4-(methylsulfonimidoyl)phenyl]-3-prop-1-ynylpiperazin-1-yl]sulfonylpyridin-2-amine?
The InChIKey is KDHPBMMGSYQNAI-WCZHWJSASA-N. The full InChI is InChI=1S/C19H23N5O3S2/c1-3-4-16-14-23(29(26,27)18-9-10-19(20)22-13-18)11-12-24(16)15-5-7-17(8-6-15)28(2,21)25/h5-10,13,16,21H,11-12,14H2,1-2H3,(H2,20,22)/t16-,28?/m0/s1.
What are the key properties of 5-[(3S)-4-[4-(methylsulfonimidoyl)phenyl]-3-prop-1-ynylpiperazin-1-yl]sulfonylpyridin-2-amine?
5-[(3S)-4-[4-(methylsulfonimidoyl)phenyl]-3-prop-1-ynylpiperazin-1-yl]sulfonylpyridin-2-amine has a molecular weight of 433.56 g/mol, XLogP of 1.60, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S)-4-[4-(methylsulfonimidoyl)phenyl]-3-prop-1-ynylpiperazin-1-yl]sulfonylpyridin-2-amine is sourced from PubChem (CID 73332121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).