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

C18H21N5O4S2 — CID 73331966

IUPAC4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]benzenesulfonamide
SMILESCC#C[C@H]1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C18H21N5O4S2/c1-2-3-15-13-22(29(26,27)17-8-9-18(19)21-12-17)10-11-23(15)14-4-6-16(7-5-14)28(20,24)25/h4-9,12,15H,10-11,13H2,1H3,(H2,19,21)(H2,20,24,25)/t15-/m0/s1
InChIKeyCBUCWVNGYDFIQB-HNNXBMFYSA-N
MW435.53 g/mol
LogP0.21
Rot. Bonds4

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

4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]benzenesulfonamide (PubChem CID 73331966) has the molecular formula C18H21N5O4S2 and a molecular weight of 435.53 g/mol. Its IUPAC name is 4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]benzenesulfonamide
PubChem CID73331966
Molecular FormulaC18H21N5O4S2
Molecular Weight435.53 g/mol
Exact Mass435.10
IUPAC Name4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]benzenesulfonamide
SMILESCC#C[C@H]1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C18H21N5O4S2/c1-2-3-15-13-22(29(26,27)17-8-9-18(19)21-12-17)10-11-23(15)14-4-6-16(7-5-14)28(20,24)25/h4-9,12,15H,10-11,13H2,1H3,(H2,19,21)(H2,20,24,25)/t15-/m0/s1
InChIKeyCBUCWVNGYDFIQB-HNNXBMFYSA-N
XLogP0.21
TPSA139.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.53
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]benzenesulfonamide?
The IUPAC name of 4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]benzenesulfonamide (CID 73331966) is 4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]benzenesulfonamide is CC#C[C@H]1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]benzenesulfonamide?
The InChIKey is CBUCWVNGYDFIQB-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H21N5O4S2/c1-2-3-15-13-22(29(26,27)17-8-9-18(19)21-12-17)10-11-23(15)14-4-6-16(7-5-14)28(20,24)25/h4-9,12,15H,10-11,13H2,1H3,(H2,19,21)(H2,20,24,25)/t15-/m0/s1.
What are the key properties of 4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]benzenesulfonamide?
4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]benzenesulfonamide has a molecular weight of 435.53 g/mol, XLogP of 0.21, 4 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]benzenesulfonamide is sourced from PubChem (CID 73331966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).