N-[3-[5-cyano-6-[4-(cyclopropanecarbonyl)-3-cyclopropylpiperazin-1-yl]-2-cyclopropyl-3-pyridinyl]phenyl]ethenesulfonamide

C28H31N5O3S — CID 89288280

IUPACN-[3-[5-cyano-6-[4-(cyclopropanecarbonyl)-3-cyclopropylpiperazin-1-yl]-2-cyclopropyl-3-pyridinyl]phenyl]ethenesulfonamide
SMILESC=CS(=O)(=O)Nc1cccc(-c2cc(C#N)c(N3CCN(C(=O)C4CC4)C(C4CC4)C3)nc2C2CC2)c1
InChIInChI=1S/C28H31N5O3S/c1-2-37(35,36)31-23-5-3-4-21(14-23)24-15-22(16-29)27(30-26(24)19-8-9-19)32-12-13-33(28(34)20-10-11-20)25(17-32)18-6-7-18/h2-5,14-15,18-20,25,31H,1,6-13,17H2
InChIKeyNXNLGKKZSJBUOR-UHFFFAOYSA-N
MW517.66 g/mol
LogP4.22
Rot. Bonds8

About N-[3-[5-cyano-6-[4-(cyclopropanecarbonyl)-3-cyclopropylpiperazin-1-yl]-2-cyclopropyl-3-pyridinyl]phenyl]ethenesulfonamide

N-[3-[5-cyano-6-[4-(cyclopropanecarbonyl)-3-cyclopropylpiperazin-1-yl]-2-cyclopropyl-3-pyridinyl]phenyl]ethenesulfonamide (PubChem CID 89288280) has the molecular formula C28H31N5O3S and a molecular weight of 517.66 g/mol. Its IUPAC name is N-[3-[5-cyano-6-[4-(cyclopropanecarbonyl)-3-cyclopropylpiperazin-1-yl]-2-cyclopropyl-3-pyridinyl]phenyl]ethenesulfonamide.

Molecular Properties

Compound NameN-[3-[5-cyano-6-[4-(cyclopropanecarbonyl)-3-cyclopropylpiperazin-1-yl]-2-cyclopropyl-3-pyridinyl]phenyl]ethenesulfonamide
PubChem CID89288280
Molecular FormulaC28H31N5O3S
Molecular Weight517.66 g/mol
Exact Mass517.21
IUPAC NameN-[3-[5-cyano-6-[4-(cyclopropanecarbonyl)-3-cyclopropylpiperazin-1-yl]-2-cyclopropyl-3-pyridinyl]phenyl]ethenesulfonamide
SMILESC=CS(=O)(=O)Nc1cccc(-c2cc(C#N)c(N3CCN(C(=O)C4CC4)C(C4CC4)C3)nc2C2CC2)c1
InChIInChI=1S/C28H31N5O3S/c1-2-37(35,36)31-23-5-3-4-21(14-23)24-15-22(16-29)27(30-26(24)19-8-9-19)32-12-13-33(28(34)20-10-11-20)25(17-32)18-6-7-18/h2-5,14-15,18-20,25,31H,1,6-13,17H2
InChIKeyNXNLGKKZSJBUOR-UHFFFAOYSA-N
XLogP4.22
TPSA106.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.66
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[3-[5-cyano-6-[4-(cyclopropanecarbonyl)-3-cyclopropylpiperazin-1-yl]-2-cyclopropyl-3-pyridinyl]phenyl]ethenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-(cyclopropanecarbonyl)-3-cyclopropylpiperazin-1-yl]-6-cyclopropyl-5-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carbonitrile
CID 78013534
5-(2-amino-6-ethenylpyrimidin-4-yl)-2-[4-(cyclopropanecarbonyl)-3-cyclopropylpiperazin-1-yl]-6-cyclopropylpyridine-3-carbonitrile
CID 89288284
5-(1,3-benzoxazol-6-yl)-2-[(3R)-4-(cyclopropanecarbonyl)-3-cyclopropylpiperazin-1-yl]-6-cyclopropylpyridine-3-carbonitrile
CID 90301662
5-(2-chloroquinolin-5-yl)-2-[4-(cyclopropanecarbonyl)-3-cyclopropylpiperazin-1-yl]-6-cyclopropylpyridine-3-carbonitrile
CID 89288535
5-(2-aminopyrimidin-4-yl)-2-[(3R)-4-(cyclopropanecarbonyl)-3-cyclopropylpiperazin-1-yl]-6-cyclopropylpyridine-3-carbonitrile
CID 86728547
[5-[5-cyano-6-[4-(cyclopropanecarbonyl)-3-cyclopropylpiperazin-1-yl]-2-cyclopropyl-3-pyridinyl]quinolin-2-yl] trifluoromethanesulfonate
CID 89288424
N-[3-[5-cyano-6-[(3R)-4-(cyclopropanecarbonyl)-3-cyclopropylpiperazin-1-yl]-2-cyclopropyl-4-methyl-3-pyridinyl]phenyl]-N-ethenylsulfonylethenesulfonamide
CID 90301437
6-cyclopropyl-2-[(3R)-3-cyclopropyl-4-(3-hydroxypropanoyl)piperazin-1-yl]-5-(2-ethenyl-4-pyridinyl)pyridine-3-carbonitrile
CID 90305585
(Z)-3-[2-[5-cyano-6-[4-(cyclopropanecarbonyl)-3-cyclopropylpiperazin-1-yl]-2-cyclopropyl-3-pyridinyl]phenyl]-N-methylprop-2-enimidoyl chloride
CID 135292284
2-[4-(cyclopropanecarbonyl)-3-cyclopropylpiperazin-1-yl]-6-cyclopropyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbonitrile
CID 71119303
6-cyclopropyl-2-[3-cyclopropyl-4-(3-hydroxypropanoyl)piperazin-1-yl]-5-(6-ethenylpyridazin-4-yl)pyridine-3-carbonitrile
CID 89288401
6-cyclopropyl-2-[(3R)-3-cyclopropyl-4-(3-hydroxypropanoyl)piperazin-1-yl]-5-(6-ethenylpyridazin-4-yl)pyridine-3-carbonitrile
CID 86728556

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-cyano-6-[4-(cyclopropanecarbonyl)-3-cyclopropylpiperazin-1-yl]-2-cyclopropyl-3-pyridinyl]phenyl]ethenesulfonamide?
The IUPAC name of N-[3-[5-cyano-6-[4-(cyclopropanecarbonyl)-3-cyclopropylpiperazin-1-yl]-2-cyclopropyl-3-pyridinyl]phenyl]ethenesulfonamide (CID 89288280) is N-[3-[5-cyano-6-[4-(cyclopropanecarbonyl)-3-cyclopropylpiperazin-1-yl]-2-cyclopropyl-3-pyridinyl]phenyl]ethenesulfonamide.
What is the SMILES notation for N-[3-[5-cyano-6-[4-(cyclopropanecarbonyl)-3-cyclopropylpiperazin-1-yl]-2-cyclopropyl-3-pyridinyl]phenyl]ethenesulfonamide?
The canonical SMILES for N-[3-[5-cyano-6-[4-(cyclopropanecarbonyl)-3-cyclopropylpiperazin-1-yl]-2-cyclopropyl-3-pyridinyl]phenyl]ethenesulfonamide is C=CS(=O)(=O)Nc1cccc(-c2cc(C#N)c(N3CCN(C(=O)C4CC4)C(C4CC4)C3)nc2C2CC2)c1.
What is the InChIKey of N-[3-[5-cyano-6-[4-(cyclopropanecarbonyl)-3-cyclopropylpiperazin-1-yl]-2-cyclopropyl-3-pyridinyl]phenyl]ethenesulfonamide?
The InChIKey is NXNLGKKZSJBUOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O3S/c1-2-37(35,36)31-23-5-3-4-21(14-23)24-15-22(16-29)27(30-26(24)19-8-9-19)32-12-13-33(28(34)20-10-11-20)25(17-32)18-6-7-18/h2-5,14-15,18-20,25,31H,1,6-13,17H2.
What are the key properties of N-[3-[5-cyano-6-[4-(cyclopropanecarbonyl)-3-cyclopropylpiperazin-1-yl]-2-cyclopropyl-3-pyridinyl]phenyl]ethenesulfonamide?
N-[3-[5-cyano-6-[4-(cyclopropanecarbonyl)-3-cyclopropylpiperazin-1-yl]-2-cyclopropyl-3-pyridinyl]phenyl]ethenesulfonamide has a molecular weight of 517.66 g/mol, XLogP of 4.22, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-cyano-6-[4-(cyclopropanecarbonyl)-3-cyclopropylpiperazin-1-yl]-2-cyclopropyl-3-pyridinyl]phenyl]ethenesulfonamide is sourced from PubChem (CID 89288280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).