1-[1-(4-butylphenyl)sulfonylpiperidin-4-yl]-6-chloro-4H-3,1-benzoxazin-2-one

C23H27ClN2O4S — CID 68530995

IUPAC1-[1-(4-butylphenyl)sulfonylpiperidin-4-yl]-6-chloro-4H-3,1-benzoxazin-2-one
SMILESCCCCc1ccc(S(=O)(=O)N2CCC(N3C(=O)OCc4cc(Cl)ccc43)CC2)cc1
InChIInChI=1S/C23H27ClN2O4S/c1-2-3-4-17-5-8-21(9-6-17)31(28,29)25-13-11-20(12-14-25)26-22-10-7-19(24)15-18(22)16-30-23(26)27/h5-10,15,20H,2-4,11-14,16H2,1H3
InChIKeyWAQPISFJSJJZEW-UHFFFAOYSA-N
MW463.00 g/mol
LogP4.99
Rot. Bonds6

About 1-[1-(4-butylphenyl)sulfonylpiperidin-4-yl]-6-chloro-4H-3,1-benzoxazin-2-one

1-[1-(4-butylphenyl)sulfonylpiperidin-4-yl]-6-chloro-4H-3,1-benzoxazin-2-one (PubChem CID 68530995) has the molecular formula C23H27ClN2O4S and a molecular weight of 463.00 g/mol. Its IUPAC name is 1-[1-(4-butylphenyl)sulfonylpiperidin-4-yl]-6-chloro-4H-3,1-benzoxazin-2-one.

Molecular Properties

Compound Name1-[1-(4-butylphenyl)sulfonylpiperidin-4-yl]-6-chloro-4H-3,1-benzoxazin-2-one
PubChem CID68530995
Molecular FormulaC23H27ClN2O4S
Molecular Weight463.00 g/mol
Exact Mass462.14
IUPAC Name1-[1-(4-butylphenyl)sulfonylpiperidin-4-yl]-6-chloro-4H-3,1-benzoxazin-2-one
SMILESCCCCc1ccc(S(=O)(=O)N2CCC(N3C(=O)OCc4cc(Cl)ccc43)CC2)cc1
InChIInChI=1S/C23H27ClN2O4S/c1-2-3-4-17-5-8-21(9-6-17)31(28,29)25-13-11-20(12-14-25)26-22-10-7-19(24)15-18(22)16-30-23(26)27/h5-10,15,20H,2-4,11-14,16H2,1H3
InChIKeyWAQPISFJSJJZEW-UHFFFAOYSA-N
XLogP4.99
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.00
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-chloro-1-[1-(4-iodophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 142998636
6-chloro-1-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 11270528
1-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-6-propyl-4H-3,1-benzoxazin-2-one
CID 70947256
6-chloro-1-[1-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 68530905
6-chloro-1-[1-(4-chloro-2,5-difluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 58792674
1-(1-benzylsulfonylpiperidin-4-yl)-6-chloro-4H-3,1-benzoxazin-2-one
CID 11486971
1-[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one
CID 68525766
1-[1-(4-bromophenyl)sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one
CID 58792726
6-bromo-1-[1-(3-chlorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 58792805
2-[4-(6-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]sulfonylbenzoic acid
CID 142998166
2-[4-(6-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]sulfonylbenzonitrile
CID 11774808
6-chloro-1-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 58792885

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-butylphenyl)sulfonylpiperidin-4-yl]-6-chloro-4H-3,1-benzoxazin-2-one?
The IUPAC name of 1-[1-(4-butylphenyl)sulfonylpiperidin-4-yl]-6-chloro-4H-3,1-benzoxazin-2-one (CID 68530995) is 1-[1-(4-butylphenyl)sulfonylpiperidin-4-yl]-6-chloro-4H-3,1-benzoxazin-2-one.
What is the SMILES notation for 1-[1-(4-butylphenyl)sulfonylpiperidin-4-yl]-6-chloro-4H-3,1-benzoxazin-2-one?
The canonical SMILES for 1-[1-(4-butylphenyl)sulfonylpiperidin-4-yl]-6-chloro-4H-3,1-benzoxazin-2-one is CCCCc1ccc(S(=O)(=O)N2CCC(N3C(=O)OCc4cc(Cl)ccc43)CC2)cc1.
What is the InChIKey of 1-[1-(4-butylphenyl)sulfonylpiperidin-4-yl]-6-chloro-4H-3,1-benzoxazin-2-one?
The InChIKey is WAQPISFJSJJZEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN2O4S/c1-2-3-4-17-5-8-21(9-6-17)31(28,29)25-13-11-20(12-14-25)26-22-10-7-19(24)15-18(22)16-30-23(26)27/h5-10,15,20H,2-4,11-14,16H2,1H3.
What are the key properties of 1-[1-(4-butylphenyl)sulfonylpiperidin-4-yl]-6-chloro-4H-3,1-benzoxazin-2-one?
1-[1-(4-butylphenyl)sulfonylpiperidin-4-yl]-6-chloro-4H-3,1-benzoxazin-2-one has a molecular weight of 463.00 g/mol, XLogP of 4.99, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-butylphenyl)sulfonylpiperidin-4-yl]-6-chloro-4H-3,1-benzoxazin-2-one is sourced from PubChem (CID 68530995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).