N-[3-chloro-4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]phenyl]propane-2-sulfonamide

C22H26ClN3O4S — CID 22644580

IUPACN-[3-chloro-4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]phenyl]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)Nc1ccc(N2CCC(N3C(=O)OCc4ccccc43)CC2)c(Cl)c1
InChIInChI=1S/C22H26ClN3O4S/c1-15(2)31(28,29)24-17-7-8-21(19(23)13-17)25-11-9-18(10-12-25)26-20-6-4-3-5-16(20)14-30-22(26)27/h3-8,13,15,18,24H,9-12,14H2,1-2H3
InChIKeyNDXVXJBIZZDGBQ-UHFFFAOYSA-N
MW463.99 g/mol
LogP4.62
Rot. Bonds5

About N-[3-chloro-4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]phenyl]propane-2-sulfonamide

N-[3-chloro-4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]phenyl]propane-2-sulfonamide (PubChem CID 22644580) has the molecular formula C22H26ClN3O4S and a molecular weight of 463.99 g/mol. Its IUPAC name is N-[3-chloro-4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]phenyl]propane-2-sulfonamide.

Molecular Properties

Compound NameN-[3-chloro-4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]phenyl]propane-2-sulfonamide
PubChem CID22644580
Molecular FormulaC22H26ClN3O4S
Molecular Weight463.99 g/mol
Exact Mass463.13
IUPAC NameN-[3-chloro-4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]phenyl]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)Nc1ccc(N2CCC(N3C(=O)OCc4ccccc43)CC2)c(Cl)c1
InChIInChI=1S/C22H26ClN3O4S/c1-15(2)31(28,29)24-17-7-8-21(19(23)13-17)25-11-9-18(10-12-25)26-20-6-4-3-5-16(20)14-30-22(26)27/h3-8,13,15,18,24H,9-12,14H2,1-2H3
InChIKeyNDXVXJBIZZDGBQ-UHFFFAOYSA-N
XLogP4.62
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.99
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]phenyl]propane-2-sulfonamide?
The IUPAC name of N-[3-chloro-4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]phenyl]propane-2-sulfonamide (CID 22644580) is N-[3-chloro-4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]phenyl]propane-2-sulfonamide.
What is the SMILES notation for N-[3-chloro-4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]phenyl]propane-2-sulfonamide?
The canonical SMILES for N-[3-chloro-4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]phenyl]propane-2-sulfonamide is CC(C)S(=O)(=O)Nc1ccc(N2CCC(N3C(=O)OCc4ccccc43)CC2)c(Cl)c1.
What is the InChIKey of N-[3-chloro-4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]phenyl]propane-2-sulfonamide?
The InChIKey is NDXVXJBIZZDGBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O4S/c1-15(2)31(28,29)24-17-7-8-21(19(23)13-17)25-11-9-18(10-12-25)26-20-6-4-3-5-16(20)14-30-22(26)27/h3-8,13,15,18,24H,9-12,14H2,1-2H3.
What are the key properties of N-[3-chloro-4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]phenyl]propane-2-sulfonamide?
N-[3-chloro-4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]phenyl]propane-2-sulfonamide has a molecular weight of 463.99 g/mol, XLogP of 4.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]phenyl]propane-2-sulfonamide is sourced from PubChem (CID 22644580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).