4-[(3S)-4-[6-(azetidin-1-yl)-2-methylpyridine-3-carbonyl]-3-methylpiperazin-1-yl]sulfonyl-3-methylbenzonitrile

C23H27N5O3S — CID 59161400

IUPAC4-[(3S)-4-[6-(azetidin-1-yl)-2-methylpyridine-3-carbonyl]-3-methylpiperazin-1-yl]sulfonyl-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1S(=O)(=O)N1CCN(C(=O)c2ccc(N3CCC3)nc2C)[C@@H](C)C1
InChIInChI=1S/C23H27N5O3S/c1-16-13-19(14-24)5-7-21(16)32(30,31)27-11-12-28(17(2)15-27)23(29)20-6-8-22(25-18(20)3)26-9-4-10-26/h5-8,13,17H,4,9-12,15H2,1-3H3/t17-/m0/s1
InChIKeyKLJAWKZIXBFJKG-KRWDZBQOSA-N
MW453.57 g/mol
LogP2.32
Rot. Bonds4

About 4-[(3S)-4-[6-(azetidin-1-yl)-2-methylpyridine-3-carbonyl]-3-methylpiperazin-1-yl]sulfonyl-3-methylbenzonitrile

4-[(3S)-4-[6-(azetidin-1-yl)-2-methylpyridine-3-carbonyl]-3-methylpiperazin-1-yl]sulfonyl-3-methylbenzonitrile (PubChem CID 59161400) has the molecular formula C23H27N5O3S and a molecular weight of 453.57 g/mol. Its IUPAC name is 4-[(3S)-4-[6-(azetidin-1-yl)-2-methylpyridine-3-carbonyl]-3-methylpiperazin-1-yl]sulfonyl-3-methylbenzonitrile.

Molecular Properties

Compound Name4-[(3S)-4-[6-(azetidin-1-yl)-2-methylpyridine-3-carbonyl]-3-methylpiperazin-1-yl]sulfonyl-3-methylbenzonitrile
PubChem CID59161400
Molecular FormulaC23H27N5O3S
Molecular Weight453.57 g/mol
Exact Mass453.18
IUPAC Name4-[(3S)-4-[6-(azetidin-1-yl)-2-methylpyridine-3-carbonyl]-3-methylpiperazin-1-yl]sulfonyl-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1S(=O)(=O)N1CCN(C(=O)c2ccc(N3CCC3)nc2C)[C@@H](C)C1
InChIInChI=1S/C23H27N5O3S/c1-16-13-19(14-24)5-7-21(16)32(30,31)27-11-12-28(17(2)15-27)23(29)20-6-8-22(25-18(20)3)26-9-4-10-26/h5-8,13,17H,4,9-12,15H2,1-3H3/t17-/m0/s1
InChIKeyKLJAWKZIXBFJKG-KRWDZBQOSA-N
XLogP2.32
TPSA97.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.57
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-4-[6-(azetidin-1-yl)-2-methylpyridine-3-carbonyl]-3-methylpiperazin-1-yl]sulfonyl-3-methylbenzonitrile?
The IUPAC name of 4-[(3S)-4-[6-(azetidin-1-yl)-2-methylpyridine-3-carbonyl]-3-methylpiperazin-1-yl]sulfonyl-3-methylbenzonitrile (CID 59161400) is 4-[(3S)-4-[6-(azetidin-1-yl)-2-methylpyridine-3-carbonyl]-3-methylpiperazin-1-yl]sulfonyl-3-methylbenzonitrile.
What is the SMILES notation for 4-[(3S)-4-[6-(azetidin-1-yl)-2-methylpyridine-3-carbonyl]-3-methylpiperazin-1-yl]sulfonyl-3-methylbenzonitrile?
The canonical SMILES for 4-[(3S)-4-[6-(azetidin-1-yl)-2-methylpyridine-3-carbonyl]-3-methylpiperazin-1-yl]sulfonyl-3-methylbenzonitrile is Cc1cc(C#N)ccc1S(=O)(=O)N1CCN(C(=O)c2ccc(N3CCC3)nc2C)[C@@H](C)C1.
What is the InChIKey of 4-[(3S)-4-[6-(azetidin-1-yl)-2-methylpyridine-3-carbonyl]-3-methylpiperazin-1-yl]sulfonyl-3-methylbenzonitrile?
The InChIKey is KLJAWKZIXBFJKG-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H27N5O3S/c1-16-13-19(14-24)5-7-21(16)32(30,31)27-11-12-28(17(2)15-27)23(29)20-6-8-22(25-18(20)3)26-9-4-10-26/h5-8,13,17H,4,9-12,15H2,1-3H3/t17-/m0/s1.
What are the key properties of 4-[(3S)-4-[6-(azetidin-1-yl)-2-methylpyridine-3-carbonyl]-3-methylpiperazin-1-yl]sulfonyl-3-methylbenzonitrile?
4-[(3S)-4-[6-(azetidin-1-yl)-2-methylpyridine-3-carbonyl]-3-methylpiperazin-1-yl]sulfonyl-3-methylbenzonitrile has a molecular weight of 453.57 g/mol, XLogP of 2.32, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-4-[6-(azetidin-1-yl)-2-methylpyridine-3-carbonyl]-3-methylpiperazin-1-yl]sulfonyl-3-methylbenzonitrile is sourced from PubChem (CID 59161400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).