4-[4-chloro-2-[2-(cyclobutylamino)-4-pyridinyl]phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide

C24H19ClN6O3S2 — CID 71717536

IUPAC4-[4-chloro-2-[2-(cyclobutylamino)-4-pyridinyl]phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
SMILESN#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(Cl)cc1-c1ccnc(NC2CCC2)c1
InChIInChI=1S/C24H19ClN6O3S2/c25-17-4-6-22(20(12-17)15-8-9-27-23(11-15)30-18-2-1-3-18)34-21-7-5-19(10-16(21)13-26)36(32,33)31-24-28-14-29-35-24/h4-12,14,18H,1-3H2,(H,27,30)(H,28,29,31)
InChIKeyDQVTZKFZTNPAJN-UHFFFAOYSA-N
MW539.04 g/mol
LogP5.68
Rot. Bonds8

About 4-[4-chloro-2-[2-(cyclobutylamino)-4-pyridinyl]phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide

4-[4-chloro-2-[2-(cyclobutylamino)-4-pyridinyl]phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (PubChem CID 71717536) has the molecular formula C24H19ClN6O3S2 and a molecular weight of 539.04 g/mol. Its IUPAC name is 4-[4-chloro-2-[2-(cyclobutylamino)-4-pyridinyl]phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[4-chloro-2-[2-(cyclobutylamino)-4-pyridinyl]phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
PubChem CID71717536
Molecular FormulaC24H19ClN6O3S2
Molecular Weight539.04 g/mol
Exact Mass538.06
IUPAC Name4-[4-chloro-2-[2-(cyclobutylamino)-4-pyridinyl]phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
SMILESN#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(Cl)cc1-c1ccnc(NC2CCC2)c1
InChIInChI=1S/C24H19ClN6O3S2/c25-17-4-6-22(20(12-17)15-8-9-27-23(11-15)30-18-2-1-3-18)34-21-7-5-19(10-16(21)13-26)36(32,33)31-24-28-14-29-35-24/h4-12,14,18H,1-3H2,(H,27,30)(H,28,29,31)
InChIKeyDQVTZKFZTNPAJN-UHFFFAOYSA-N
XLogP5.68
TPSA129.89 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.04
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[4-chloro-2-[2-(cyclobutylamino)-4-pyridinyl]phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The IUPAC name of 4-[4-chloro-2-[2-(cyclobutylamino)-4-pyridinyl]phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (CID 71717536) is 4-[4-chloro-2-[2-(cyclobutylamino)-4-pyridinyl]phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 4-[4-chloro-2-[2-(cyclobutylamino)-4-pyridinyl]phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The canonical SMILES for 4-[4-chloro-2-[2-(cyclobutylamino)-4-pyridinyl]phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(Cl)cc1-c1ccnc(NC2CCC2)c1.
What is the InChIKey of 4-[4-chloro-2-[2-(cyclobutylamino)-4-pyridinyl]phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The InChIKey is DQVTZKFZTNPAJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClN6O3S2/c25-17-4-6-22(20(12-17)15-8-9-27-23(11-15)30-18-2-1-3-18)34-21-7-5-19(10-16(21)13-26)36(32,33)31-24-28-14-29-35-24/h4-12,14,18H,1-3H2,(H,27,30)(H,28,29,31).
What are the key properties of 4-[4-chloro-2-[2-(cyclobutylamino)-4-pyridinyl]phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
4-[4-chloro-2-[2-(cyclobutylamino)-4-pyridinyl]phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide has a molecular weight of 539.04 g/mol, XLogP of 5.68, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-chloro-2-[2-(cyclobutylamino)-4-pyridinyl]phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 71717536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).