4-[(3S)-4-(6-cyclopropylpyridine-3-carbonyl)-3-methylpiperazin-1-yl]sulfonyl-3-methylbenzonitrile

C22H24N4O3S — CID 59161370

IUPAC4-[(3S)-4-(6-cyclopropylpyridine-3-carbonyl)-3-methylpiperazin-1-yl]sulfonyl-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1S(=O)(=O)N1CCN(C(=O)c2ccc(C3CC3)nc2)[C@@H](C)C1
InChIInChI=1S/C22H24N4O3S/c1-15-11-17(12-23)3-8-21(15)30(28,29)25-9-10-26(16(2)14-25)22(27)19-6-7-20(24-13-19)18-4-5-18/h3,6-8,11,13,16,18H,4-5,9-10,14H2,1-2H3/t16-/m0/s1
InChIKeyKTYIICVBVDWVFA-INIZCTEOSA-N
MW424.53 g/mol
LogP2.67
Rot. Bonds4

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

4-[(3S)-4-(6-cyclopropylpyridine-3-carbonyl)-3-methylpiperazin-1-yl]sulfonyl-3-methylbenzonitrile (PubChem CID 59161370) has the molecular formula C22H24N4O3S and a molecular weight of 424.53 g/mol. Its IUPAC name is 4-[(3S)-4-(6-cyclopropylpyridine-3-carbonyl)-3-methylpiperazin-1-yl]sulfonyl-3-methylbenzonitrile.

Molecular Properties

Compound Name4-[(3S)-4-(6-cyclopropylpyridine-3-carbonyl)-3-methylpiperazin-1-yl]sulfonyl-3-methylbenzonitrile
PubChem CID59161370
Molecular FormulaC22H24N4O3S
Molecular Weight424.53 g/mol
Exact Mass424.16
IUPAC Name4-[(3S)-4-(6-cyclopropylpyridine-3-carbonyl)-3-methylpiperazin-1-yl]sulfonyl-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1S(=O)(=O)N1CCN(C(=O)c2ccc(C3CC3)nc2)[C@@H](C)C1
InChIInChI=1S/C22H24N4O3S/c1-15-11-17(12-23)3-8-21(15)30(28,29)25-9-10-26(16(2)14-25)22(27)19-6-7-20(24-13-19)18-4-5-18/h3,6-8,11,13,16,18H,4-5,9-10,14H2,1-2H3/t16-/m0/s1
InChIKeyKTYIICVBVDWVFA-INIZCTEOSA-N
XLogP2.67
TPSA94.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.53
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-4-(6-cyclopropylpyridine-3-carbonyl)-3-methylpiperazin-1-yl]sulfonyl-3-methylbenzonitrile?
The IUPAC name of 4-[(3S)-4-(6-cyclopropylpyridine-3-carbonyl)-3-methylpiperazin-1-yl]sulfonyl-3-methylbenzonitrile (CID 59161370) is 4-[(3S)-4-(6-cyclopropylpyridine-3-carbonyl)-3-methylpiperazin-1-yl]sulfonyl-3-methylbenzonitrile.
What is the SMILES notation for 4-[(3S)-4-(6-cyclopropylpyridine-3-carbonyl)-3-methylpiperazin-1-yl]sulfonyl-3-methylbenzonitrile?
The canonical SMILES for 4-[(3S)-4-(6-cyclopropylpyridine-3-carbonyl)-3-methylpiperazin-1-yl]sulfonyl-3-methylbenzonitrile is Cc1cc(C#N)ccc1S(=O)(=O)N1CCN(C(=O)c2ccc(C3CC3)nc2)[C@@H](C)C1.
What is the InChIKey of 4-[(3S)-4-(6-cyclopropylpyridine-3-carbonyl)-3-methylpiperazin-1-yl]sulfonyl-3-methylbenzonitrile?
The InChIKey is KTYIICVBVDWVFA-INIZCTEOSA-N. The full InChI is InChI=1S/C22H24N4O3S/c1-15-11-17(12-23)3-8-21(15)30(28,29)25-9-10-26(16(2)14-25)22(27)19-6-7-20(24-13-19)18-4-5-18/h3,6-8,11,13,16,18H,4-5,9-10,14H2,1-2H3/t16-/m0/s1.
What are the key properties of 4-[(3S)-4-(6-cyclopropylpyridine-3-carbonyl)-3-methylpiperazin-1-yl]sulfonyl-3-methylbenzonitrile?
4-[(3S)-4-(6-cyclopropylpyridine-3-carbonyl)-3-methylpiperazin-1-yl]sulfonyl-3-methylbenzonitrile has a molecular weight of 424.53 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-4-(6-cyclopropylpyridine-3-carbonyl)-3-methylpiperazin-1-yl]sulfonyl-3-methylbenzonitrile is sourced from PubChem (CID 59161370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).