N-methyl-4-[(1S)-1-[[(5R)-4,5,6,7-tetrahydro-1H-indazol-5-yl]amino]ethyl]benzenesulfonamide

C16H22N4O2S — CID 97103421

IUPACN-methyl-4-[(1S)-1-[[(5R)-4,5,6,7-tetrahydro-1H-indazol-5-yl]amino]ethyl]benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc([C@H](C)N[C@@H]2CCc3[nH]ncc3C2)cc1
InChIInChI=1S/C16H22N4O2S/c1-11(12-3-6-15(7-4-12)23(21,22)17-2)19-14-5-8-16-13(9-14)10-18-20-16/h3-4,6-7,10-11,14,17,19H,5,8-9H2,1-2H3,(H,18,20)/t11-,14+/m0/s1
InChIKeyOGYJJPGUUPUAOG-SMDDNHRTSA-N
MW334.45 g/mol
LogP1.53
Rot. Bonds5

About N-methyl-4-[(1S)-1-[[(5R)-4,5,6,7-tetrahydro-1H-indazol-5-yl]amino]ethyl]benzenesulfonamide

N-methyl-4-[(1S)-1-[[(5R)-4,5,6,7-tetrahydro-1H-indazol-5-yl]amino]ethyl]benzenesulfonamide (PubChem CID 97103421) has the molecular formula C16H22N4O2S and a molecular weight of 334.45 g/mol. Its IUPAC name is N-methyl-4-[(1S)-1-[[(5R)-4,5,6,7-tetrahydro-1H-indazol-5-yl]amino]ethyl]benzenesulfonamide.

Molecular Properties

Compound NameN-methyl-4-[(1S)-1-[[(5R)-4,5,6,7-tetrahydro-1H-indazol-5-yl]amino]ethyl]benzenesulfonamide
PubChem CID97103421
Molecular FormulaC16H22N4O2S
Molecular Weight334.45 g/mol
Exact Mass334.15
IUPAC NameN-methyl-4-[(1S)-1-[[(5R)-4,5,6,7-tetrahydro-1H-indazol-5-yl]amino]ethyl]benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc([C@H](C)N[C@@H]2CCc3[nH]ncc3C2)cc1
InChIInChI=1S/C16H22N4O2S/c1-11(12-3-6-15(7-4-12)23(21,22)17-2)19-14-5-8-16-13(9-14)10-18-20-16/h3-4,6-7,10-11,14,17,19H,5,8-9H2,1-2H3,(H,18,20)/t11-,14+/m0/s1
InChIKeyOGYJJPGUUPUAOG-SMDDNHRTSA-N
XLogP1.53
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.45
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[(1S)-1-[[(5R)-4,5,6,7-tetrahydro-1H-indazol-5-yl]amino]ethyl]benzenesulfonamide?
The IUPAC name of N-methyl-4-[(1S)-1-[[(5R)-4,5,6,7-tetrahydro-1H-indazol-5-yl]amino]ethyl]benzenesulfonamide (CID 97103421) is N-methyl-4-[(1S)-1-[[(5R)-4,5,6,7-tetrahydro-1H-indazol-5-yl]amino]ethyl]benzenesulfonamide.
What is the SMILES notation for N-methyl-4-[(1S)-1-[[(5R)-4,5,6,7-tetrahydro-1H-indazol-5-yl]amino]ethyl]benzenesulfonamide?
The canonical SMILES for N-methyl-4-[(1S)-1-[[(5R)-4,5,6,7-tetrahydro-1H-indazol-5-yl]amino]ethyl]benzenesulfonamide is CNS(=O)(=O)c1ccc([C@H](C)N[C@@H]2CCc3[nH]ncc3C2)cc1.
What is the InChIKey of N-methyl-4-[(1S)-1-[[(5R)-4,5,6,7-tetrahydro-1H-indazol-5-yl]amino]ethyl]benzenesulfonamide?
The InChIKey is OGYJJPGUUPUAOG-SMDDNHRTSA-N. The full InChI is InChI=1S/C16H22N4O2S/c1-11(12-3-6-15(7-4-12)23(21,22)17-2)19-14-5-8-16-13(9-14)10-18-20-16/h3-4,6-7,10-11,14,17,19H,5,8-9H2,1-2H3,(H,18,20)/t11-,14+/m0/s1.
What are the key properties of N-methyl-4-[(1S)-1-[[(5R)-4,5,6,7-tetrahydro-1H-indazol-5-yl]amino]ethyl]benzenesulfonamide?
N-methyl-4-[(1S)-1-[[(5R)-4,5,6,7-tetrahydro-1H-indazol-5-yl]amino]ethyl]benzenesulfonamide has a molecular weight of 334.45 g/mol, XLogP of 1.53, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[(1S)-1-[[(5R)-4,5,6,7-tetrahydro-1H-indazol-5-yl]amino]ethyl]benzenesulfonamide is sourced from PubChem (CID 97103421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).