4-(3-chloro-2-cyanophenoxy)-N-[4-chloro-3-[(3S)-3-(dimethylamino)butan-2-yl]oxyphenyl]benzenesulfonamide

C25H25Cl2N3O4S — CID 10230368

About 4-(3-chloro-2-cyanophenoxy)-N-[4-chloro-3-[(3S)-3-(dimethylamino)butan-2-yl]oxyphenyl]benzenesulfonamide

4-(3-chloro-2-cyanophenoxy)-N-[4-chloro-3-[(3S)-3-(dimethylamino)butan-2-yl]oxyphenyl]benzenesulfonamide (PubChem CID 10230368) has the molecular formula C25H25Cl2N3O4S and a molecular weight of 534.47 g/mol. Its IUPAC name is 4-(3-chloro-2-cyanophenoxy)-N-[4-chloro-3-[(3S)-3-(dimethylamino)butan-2-yl]oxyphenyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-(3-chloro-2-cyanophenoxy)-N-[4-chloro-3-[(3S)-3-(dimethylamino)butan-2-yl]oxyphenyl]benzenesulfonamide
• PubChem CID: 10230368
• Molecular Formula: C25H25Cl2N3O4S
• Molecular Weight: 534.47 g/mol
• Exact Mass: 533.09
• IUPAC Name: 4-(3-chloro-2-cyanophenoxy)-N-[4-chloro-3-[(3S)-3-(dimethylamino)butan-2-yl]oxyphenyl]benzenesulfonamide
• SMILES: CC(Oc1cc(NS(=O)(=O)c2ccc(Oc3cccc(Cl)c3C#N)cc2)ccc1Cl)[C@H](C)N(C)C
• InChI: InChI=1S/C25H25Cl2N3O4S/c1-16(30(3)4)17(2)33-25-14-18(8-13-23(25)27)29-35(31,32)20-11-9-19(10-12-20)34-24-7-5-6-22(26)21(24)15-28/h5-14,16-17,29H,1-4H3/t16-,17?/m0/s1
• InChIKey: VFFGQUNSKBHDBQ-BHWOMJMDSA-N
• XLogP: 6.18
• TPSA: 91.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.47
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-2-cyanophenoxy)-N-[4-chloro-3-[(3S)-3-(dimethylamino)butan-2-yl]oxyphenyl]benzenesulfonamide?

The IUPAC name of 4-(3-chloro-2-cyanophenoxy)-N-[4-chloro-3-[(3S)-3-(dimethylamino)butan-2-yl]oxyphenyl]benzenesulfonamide (CID 10230368) is 4-(3-chloro-2-cyanophenoxy)-N-[4-chloro-3-[(3S)-3-(dimethylamino)butan-2-yl]oxyphenyl]benzenesulfonamide.

What is the SMILES notation for 4-(3-chloro-2-cyanophenoxy)-N-[4-chloro-3-[(3S)-3-(dimethylamino)butan-2-yl]oxyphenyl]benzenesulfonamide?

The canonical SMILES for 4-(3-chloro-2-cyanophenoxy)-N-[4-chloro-3-[(3S)-3-(dimethylamino)butan-2-yl]oxyphenyl]benzenesulfonamide is CC(Oc1cc(NS(=O)(=O)c2ccc(Oc3cccc(Cl)c3C#N)cc2)ccc1Cl)[C@H](C)N(C)C.

What is the InChIKey of 4-(3-chloro-2-cyanophenoxy)-N-[4-chloro-3-[(3S)-3-(dimethylamino)butan-2-yl]oxyphenyl]benzenesulfonamide?

The InChIKey is VFFGQUNSKBHDBQ-BHWOMJMDSA-N. The full InChI is InChI=1S/C25H25Cl2N3O4S/c1-16(30(3)4)17(2)33-25-14-18(8-13-23(25)27)29-35(31,32)20-11-9-19(10-12-20)34-24-7-5-6-22(26)21(24)15-28/h5-14,16-17,29H,1-4H3/t16-,17?/m0/s1.

What are the key properties of 4-(3-chloro-2-cyanophenoxy)-N-[4-chloro-3-[(3S)-3-(dimethylamino)butan-2-yl]oxyphenyl]benzenesulfonamide?

4-(3-chloro-2-cyanophenoxy)-N-[4-chloro-3-[(3S)-3-(dimethylamino)butan-2-yl]oxyphenyl]benzenesulfonamide has a molecular weight of 534.47 g/mol, XLogP of 6.18, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-chloro-2-cyanophenoxy)-N-[4-chloro-3-[(3S)-3-(dimethylamino)butan-2-yl]oxyphenyl]benzenesulfonamide is sourced from PubChem (CID 10230368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).