4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]-N-(cyclopropylmethyl)benzenesulfonamide

C22H27N5O4S2 — CID 73332123

IUPAC4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]-N-(cyclopropylmethyl)benzenesulfonamide
SMILESCC#C[C@H]1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ccc(S(=O)(=O)NCC2CC2)cc1
InChIInChI=1S/C22H27N5O4S2/c1-2-3-19-16-26(33(30,31)21-10-11-22(23)24-15-21)12-13-27(19)18-6-8-20(9-7-18)32(28,29)25-14-17-4-5-17/h6-11,15,17,19,25H,4-5,12-14,16H2,1H3,(H2,23,24)/t19-/m0/s1
InChIKeyMXPQVALSAIYLCR-IBGZPJMESA-N
MW489.62 g/mol
LogP1.25
Rot. Bonds7

About 4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]-N-(cyclopropylmethyl)benzenesulfonamide

4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]-N-(cyclopropylmethyl)benzenesulfonamide (PubChem CID 73332123) has the molecular formula C22H27N5O4S2 and a molecular weight of 489.62 g/mol. Its IUPAC name is 4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]-N-(cyclopropylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]-N-(cyclopropylmethyl)benzenesulfonamide
PubChem CID73332123
Molecular FormulaC22H27N5O4S2
Molecular Weight489.62 g/mol
Exact Mass489.15
IUPAC Name4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]-N-(cyclopropylmethyl)benzenesulfonamide
SMILESCC#C[C@H]1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ccc(S(=O)(=O)NCC2CC2)cc1
InChIInChI=1S/C22H27N5O4S2/c1-2-3-19-16-26(33(30,31)21-10-11-22(23)24-15-21)12-13-27(19)18-6-8-20(9-7-18)32(28,29)25-14-17-4-5-17/h6-11,15,17,19,25H,4-5,12-14,16H2,1H3,(H2,23,24)/t19-/m0/s1
InChIKeyMXPQVALSAIYLCR-IBGZPJMESA-N
XLogP1.25
TPSA125.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.62
LogP ≤ 51.25
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
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
5-[(3S)-4-[4-(cyclopropylsulfonimidoyl)phenyl]-3-prop-1-ynylpiperazin-1-yl]sulfonylpyridin-2-amine
CID 73332122
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

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]-N-(cyclopropylmethyl)benzenesulfonamide?
The IUPAC name of 4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]-N-(cyclopropylmethyl)benzenesulfonamide (CID 73332123) is 4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]-N-(cyclopropylmethyl)benzenesulfonamide.
What is the SMILES notation for 4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]-N-(cyclopropylmethyl)benzenesulfonamide?
The canonical SMILES for 4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]-N-(cyclopropylmethyl)benzenesulfonamide is CC#C[C@H]1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ccc(S(=O)(=O)NCC2CC2)cc1.
What is the InChIKey of 4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]-N-(cyclopropylmethyl)benzenesulfonamide?
The InChIKey is MXPQVALSAIYLCR-IBGZPJMESA-N. The full InChI is InChI=1S/C22H27N5O4S2/c1-2-3-19-16-26(33(30,31)21-10-11-22(23)24-15-21)12-13-27(19)18-6-8-20(9-7-18)32(28,29)25-14-17-4-5-17/h6-11,15,17,19,25H,4-5,12-14,16H2,1H3,(H2,23,24)/t19-/m0/s1.
What are the key properties of 4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]-N-(cyclopropylmethyl)benzenesulfonamide?
4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]-N-(cyclopropylmethyl)benzenesulfonamide has a molecular weight of 489.62 g/mol, XLogP of 1.25, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]-N-(cyclopropylmethyl)benzenesulfonamide is sourced from PubChem (CID 73332123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).