(3S)-3-[(1-cyclopropylpyrazol-4-yl)-sulfamoylamino]-1-methylpiperidin-1-ium

C12H22N5O2S+ — CID 167407404

IUPAC(3S)-3-[(1-cyclopropylpyrazol-4-yl)-sulfamoylamino]-1-methylpiperidin-1-ium
SMILESC[NH+]1CCC[C@H](N(c2cnn(C3CC3)c2)S(N)(=O)=O)C1
InChIInChI=1S/C12H21N5O2S/c1-15-6-2-3-11(8-15)17(20(13,18)19)12-7-14-16(9-12)10-4-5-10/h7,9-11H,2-6,8H2,1H3,(H2,13,18,19)/p+1/t11-/m0/s1
InChIKeySVLAVZLSNPOTRB-NSHDSACASA-O
MW300.41 g/mol
LogP-1.10
Rot. Bonds4

About (3S)-3-[(1-cyclopropylpyrazol-4-yl)-sulfamoylamino]-1-methylpiperidin-1-ium

(3S)-3-[(1-cyclopropylpyrazol-4-yl)-sulfamoylamino]-1-methylpiperidin-1-ium (PubChem CID 167407404) has the molecular formula C12H22N5O2S+ and a molecular weight of 300.41 g/mol. Its IUPAC name is (3S)-3-[(1-cyclopropylpyrazol-4-yl)-sulfamoylamino]-1-methylpiperidin-1-ium.

Molecular Properties

Compound Name(3S)-3-[(1-cyclopropylpyrazol-4-yl)-sulfamoylamino]-1-methylpiperidin-1-ium
PubChem CID167407404
Molecular FormulaC12H22N5O2S+
Molecular Weight300.41 g/mol
Exact Mass300.15
IUPAC Name(3S)-3-[(1-cyclopropylpyrazol-4-yl)-sulfamoylamino]-1-methylpiperidin-1-ium
SMILESC[NH+]1CCC[C@H](N(c2cnn(C3CC3)c2)S(N)(=O)=O)C1
InChIInChI=1S/C12H21N5O2S/c1-15-6-2-3-11(8-15)17(20(13,18)19)12-7-14-16(9-12)10-4-5-10/h7,9-11H,2-6,8H2,1H3,(H2,13,18,19)/p+1/t11-/m0/s1
InChIKeySVLAVZLSNPOTRB-NSHDSACASA-O
XLogP-1.10
TPSA85.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.41
LogP ≤ 5-1.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(1-cyclopropylpyrazol-4-yl)-sulfamoylamino]-1-methylpiperidin-1-ium?
The IUPAC name of (3S)-3-[(1-cyclopropylpyrazol-4-yl)-sulfamoylamino]-1-methylpiperidin-1-ium (CID 167407404) is (3S)-3-[(1-cyclopropylpyrazol-4-yl)-sulfamoylamino]-1-methylpiperidin-1-ium.
What is the SMILES notation for (3S)-3-[(1-cyclopropylpyrazol-4-yl)-sulfamoylamino]-1-methylpiperidin-1-ium?
The canonical SMILES for (3S)-3-[(1-cyclopropylpyrazol-4-yl)-sulfamoylamino]-1-methylpiperidin-1-ium is C[NH+]1CCC[C@H](N(c2cnn(C3CC3)c2)S(N)(=O)=O)C1.
What is the InChIKey of (3S)-3-[(1-cyclopropylpyrazol-4-yl)-sulfamoylamino]-1-methylpiperidin-1-ium?
The InChIKey is SVLAVZLSNPOTRB-NSHDSACASA-O. The full InChI is InChI=1S/C12H21N5O2S/c1-15-6-2-3-11(8-15)17(20(13,18)19)12-7-14-16(9-12)10-4-5-10/h7,9-11H,2-6,8H2,1H3,(H2,13,18,19)/p+1/t11-/m0/s1.
What are the key properties of (3S)-3-[(1-cyclopropylpyrazol-4-yl)-sulfamoylamino]-1-methylpiperidin-1-ium?
(3S)-3-[(1-cyclopropylpyrazol-4-yl)-sulfamoylamino]-1-methylpiperidin-1-ium has a molecular weight of 300.41 g/mol, XLogP of -1.10, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(1-cyclopropylpyrazol-4-yl)-sulfamoylamino]-1-methylpiperidin-1-ium is sourced from PubChem (CID 167407404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).