2-[4-[(5-chloro-1H-indol-2-yl)sulfonyl]-1-[5-(1-oxidopyridin-1-ium-4-yl)pyrimidine-2-carbonyl]piperazin-2-yl]acetonitrile

C24H20ClN7O4S — CID 139831490

IUPAC2-[4-[(5-chloro-1H-indol-2-yl)sulfonyl]-1-[5-(1-oxidopyridin-1-ium-4-yl)pyrimidine-2-carbonyl]piperazin-2-yl]acetonitrile
SMILESN#CCC1CN(S(=O)(=O)c2cc3cc(Cl)ccc3[nH]2)CCN1C(=O)c1ncc(-c2cc[n+]([O-])cc2)cn1
InChIInChI=1S/C24H20ClN7O4S/c25-19-1-2-21-17(11-19)12-22(29-21)37(35,36)31-9-10-32(20(15-31)3-6-26)24(33)23-27-13-18(14-28-23)16-4-7-30(34)8-5-16/h1-2,4-5,7-8,11-14,20,29H,3,9-10,15H2
InChIKeyQSLALUYOWLDMOF-UHFFFAOYSA-N
MW537.99 g/mol
LogP2.34
Rot. Bonds5

About 2-[4-[(5-chloro-1H-indol-2-yl)sulfonyl]-1-[5-(1-oxidopyridin-1-ium-4-yl)pyrimidine-2-carbonyl]piperazin-2-yl]acetonitrile

2-[4-[(5-chloro-1H-indol-2-yl)sulfonyl]-1-[5-(1-oxidopyridin-1-ium-4-yl)pyrimidine-2-carbonyl]piperazin-2-yl]acetonitrile (PubChem CID 139831490) has the molecular formula C24H20ClN7O4S and a molecular weight of 537.99 g/mol. Its IUPAC name is 2-[4-[(5-chloro-1H-indol-2-yl)sulfonyl]-1-[5-(1-oxidopyridin-1-ium-4-yl)pyrimidine-2-carbonyl]piperazin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-[(5-chloro-1H-indol-2-yl)sulfonyl]-1-[5-(1-oxidopyridin-1-ium-4-yl)pyrimidine-2-carbonyl]piperazin-2-yl]acetonitrile
PubChem CID139831490
Molecular FormulaC24H20ClN7O4S
Molecular Weight537.99 g/mol
Exact Mass537.10
IUPAC Name2-[4-[(5-chloro-1H-indol-2-yl)sulfonyl]-1-[5-(1-oxidopyridin-1-ium-4-yl)pyrimidine-2-carbonyl]piperazin-2-yl]acetonitrile
SMILESN#CCC1CN(S(=O)(=O)c2cc3cc(Cl)ccc3[nH]2)CCN1C(=O)c1ncc(-c2cc[n+]([O-])cc2)cn1
InChIInChI=1S/C24H20ClN7O4S/c25-19-1-2-21-17(11-19)12-22(29-21)37(35,36)31-9-10-32(20(15-31)3-6-26)24(33)23-27-13-18(14-28-23)16-4-7-30(34)8-5-16/h1-2,4-5,7-8,11-14,20,29H,3,9-10,15H2
InChIKeyQSLALUYOWLDMOF-UHFFFAOYSA-N
XLogP2.34
TPSA149.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.99
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-chloro-1H-indol-2-yl)sulfonyl]-1-[5-(1-oxidopyridin-1-ium-4-yl)pyrimidine-2-carbonyl]piperazin-2-yl]acetonitrile?
The IUPAC name of 2-[4-[(5-chloro-1H-indol-2-yl)sulfonyl]-1-[5-(1-oxidopyridin-1-ium-4-yl)pyrimidine-2-carbonyl]piperazin-2-yl]acetonitrile (CID 139831490) is 2-[4-[(5-chloro-1H-indol-2-yl)sulfonyl]-1-[5-(1-oxidopyridin-1-ium-4-yl)pyrimidine-2-carbonyl]piperazin-2-yl]acetonitrile.
What is the SMILES notation for 2-[4-[(5-chloro-1H-indol-2-yl)sulfonyl]-1-[5-(1-oxidopyridin-1-ium-4-yl)pyrimidine-2-carbonyl]piperazin-2-yl]acetonitrile?
The canonical SMILES for 2-[4-[(5-chloro-1H-indol-2-yl)sulfonyl]-1-[5-(1-oxidopyridin-1-ium-4-yl)pyrimidine-2-carbonyl]piperazin-2-yl]acetonitrile is N#CCC1CN(S(=O)(=O)c2cc3cc(Cl)ccc3[nH]2)CCN1C(=O)c1ncc(-c2cc[n+]([O-])cc2)cn1.
What is the InChIKey of 2-[4-[(5-chloro-1H-indol-2-yl)sulfonyl]-1-[5-(1-oxidopyridin-1-ium-4-yl)pyrimidine-2-carbonyl]piperazin-2-yl]acetonitrile?
The InChIKey is QSLALUYOWLDMOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN7O4S/c25-19-1-2-21-17(11-19)12-22(29-21)37(35,36)31-9-10-32(20(15-31)3-6-26)24(33)23-27-13-18(14-28-23)16-4-7-30(34)8-5-16/h1-2,4-5,7-8,11-14,20,29H,3,9-10,15H2.
What are the key properties of 2-[4-[(5-chloro-1H-indol-2-yl)sulfonyl]-1-[5-(1-oxidopyridin-1-ium-4-yl)pyrimidine-2-carbonyl]piperazin-2-yl]acetonitrile?
2-[4-[(5-chloro-1H-indol-2-yl)sulfonyl]-1-[5-(1-oxidopyridin-1-ium-4-yl)pyrimidine-2-carbonyl]piperazin-2-yl]acetonitrile has a molecular weight of 537.99 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-chloro-1H-indol-2-yl)sulfonyl]-1-[5-(1-oxidopyridin-1-ium-4-yl)pyrimidine-2-carbonyl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 139831490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).