4-[[4-(2-chlorophenyl)oxan-4-yl]methylamino]-3-cyanobenzenesulfonamide

C19H20ClN3O3S — CID 133319980

IUPAC4-[[4-(2-chlorophenyl)oxan-4-yl]methylamino]-3-cyanobenzenesulfonamide
SMILESN#Cc1cc(S(N)(=O)=O)ccc1NCC1(c2ccccc2Cl)CCOCC1
InChIInChI=1S/C19H20ClN3O3S/c20-17-4-2-1-3-16(17)19(7-9-26-10-8-19)13-23-18-6-5-15(27(22,24)25)11-14(18)12-21/h1-6,11,23H,7-10,13H2,(H2,22,24,25)
InChIKeyLZDCWKDZLDLPBL-UHFFFAOYSA-N
MW405.91 g/mol
LogP3.02
Rot. Bonds5

About 4-[[4-(2-chlorophenyl)oxan-4-yl]methylamino]-3-cyanobenzenesulfonamide

4-[[4-(2-chlorophenyl)oxan-4-yl]methylamino]-3-cyanobenzenesulfonamide (PubChem CID 133319980) has the molecular formula C19H20ClN3O3S and a molecular weight of 405.91 g/mol. Its IUPAC name is 4-[[4-(2-chlorophenyl)oxan-4-yl]methylamino]-3-cyanobenzenesulfonamide.

Molecular Properties

Compound Name4-[[4-(2-chlorophenyl)oxan-4-yl]methylamino]-3-cyanobenzenesulfonamide
PubChem CID133319980
Molecular FormulaC19H20ClN3O3S
Molecular Weight405.91 g/mol
Exact Mass405.09
IUPAC Name4-[[4-(2-chlorophenyl)oxan-4-yl]methylamino]-3-cyanobenzenesulfonamide
SMILESN#Cc1cc(S(N)(=O)=O)ccc1NCC1(c2ccccc2Cl)CCOCC1
InChIInChI=1S/C19H20ClN3O3S/c20-17-4-2-1-3-16(17)19(7-9-26-10-8-19)13-23-18-6-5-15(27(22,24)25)11-14(18)12-21/h1-6,11,23H,7-10,13H2,(H2,22,24,25)
InChIKeyLZDCWKDZLDLPBL-UHFFFAOYSA-N
XLogP3.02
TPSA105.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.91
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-chlorophenyl)oxan-4-yl]methylamino]-3-cyanobenzenesulfonamide?
The IUPAC name of 4-[[4-(2-chlorophenyl)oxan-4-yl]methylamino]-3-cyanobenzenesulfonamide (CID 133319980) is 4-[[4-(2-chlorophenyl)oxan-4-yl]methylamino]-3-cyanobenzenesulfonamide.
What is the SMILES notation for 4-[[4-(2-chlorophenyl)oxan-4-yl]methylamino]-3-cyanobenzenesulfonamide?
The canonical SMILES for 4-[[4-(2-chlorophenyl)oxan-4-yl]methylamino]-3-cyanobenzenesulfonamide is N#Cc1cc(S(N)(=O)=O)ccc1NCC1(c2ccccc2Cl)CCOCC1.
What is the InChIKey of 4-[[4-(2-chlorophenyl)oxan-4-yl]methylamino]-3-cyanobenzenesulfonamide?
The InChIKey is LZDCWKDZLDLPBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O3S/c20-17-4-2-1-3-16(17)19(7-9-26-10-8-19)13-23-18-6-5-15(27(22,24)25)11-14(18)12-21/h1-6,11,23H,7-10,13H2,(H2,22,24,25).
What are the key properties of 4-[[4-(2-chlorophenyl)oxan-4-yl]methylamino]-3-cyanobenzenesulfonamide?
4-[[4-(2-chlorophenyl)oxan-4-yl]methylamino]-3-cyanobenzenesulfonamide has a molecular weight of 405.91 g/mol, XLogP of 3.02, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-chlorophenyl)oxan-4-yl]methylamino]-3-cyanobenzenesulfonamide is sourced from PubChem (CID 133319980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).