(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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Related Compounds

1-(1-methyl-1H-pyrazol-4-yl)piperidin-3-amine
CID 54593547
1-(1-methyl-1H-pyrazol-4-yl)piperazine
CID 56828582
N-methyl-1-(1-methyl-1H-pyrazol-4-yl)piperidin-3-amine
CID 64270757
1-((1-Methylpiperidin-3-yl)methyl)-1h-pyrazol-4-amine
CID 67113476
1-(1-methylpiperidin-4-yl)-1H-pyrazol-4-amine hydrochloride
CID 89717616
1-tert-butyl-N-[1-[2-(diethylamino)ethyl]pyrazol-4-yl]piperidin-4-amine
CID 75447215
N,1-dimethyl-N-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrazol-4-amine
CID 84587086
1-(2-(piperidin-1-yl)ethyl)-1H-pyrazol-4-amine hydrochloride
CID 71758026
N,N-dimethyl-1-(piperidin-4-yl)-1H-pyrazol-4-amine dihydrochloride
CID 119056909
1-(1-Cyclopropylpiperidin-4-yl)-3-(1-ethylpyrazol-4-yl)urea
CID 45821364
1-(2-(Piperidin-1-yl)ethyl)-1h-pyrazol-4-amine
CID 42281882
N-(1-methylpyrazol-4-yl)-1-(2,2,2-trifluoroethyl)piperidin-4-amine
CID 43776713

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).