N-(4-chloro-2-methylphenyl)-1-[[(2S)-2-ethyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]piperidine-4-carboxamide

C23H26ClN3O5S — CID 95068664

IUPACN-(4-chloro-2-methylphenyl)-1-[[(2S)-2-ethyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]piperidine-4-carboxamide
SMILESCC[C@@H]1Oc2ccc(S(=O)(=O)N3CCC(C(=O)Nc4ccc(Cl)cc4C)CC3)cc2NC1=O
InChIInChI=1S/C23H26ClN3O5S/c1-3-20-23(29)26-19-13-17(5-7-21(19)32-20)33(30,31)27-10-8-15(9-11-27)22(28)25-18-6-4-16(24)12-14(18)2/h4-7,12-13,15,20H,3,8-11H2,1-2H3,(H,25,28)(H,26,29)/t20-/m0/s1
InChIKeyRKVNOCIREIJYGM-FQEVSTJZSA-N
MW492.00 g/mol
LogP3.80
Rot. Bonds5

About N-(4-chloro-2-methylphenyl)-1-[[(2S)-2-ethyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]piperidine-4-carboxamide

N-(4-chloro-2-methylphenyl)-1-[[(2S)-2-ethyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]piperidine-4-carboxamide (PubChem CID 95068664) has the molecular formula C23H26ClN3O5S and a molecular weight of 492.00 g/mol. Its IUPAC name is N-(4-chloro-2-methylphenyl)-1-[[(2S)-2-ethyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(4-chloro-2-methylphenyl)-1-[[(2S)-2-ethyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]piperidine-4-carboxamide
PubChem CID95068664
Molecular FormulaC23H26ClN3O5S
Molecular Weight492.00 g/mol
Exact Mass491.13
IUPAC NameN-(4-chloro-2-methylphenyl)-1-[[(2S)-2-ethyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]piperidine-4-carboxamide
SMILESCC[C@@H]1Oc2ccc(S(=O)(=O)N3CCC(C(=O)Nc4ccc(Cl)cc4C)CC3)cc2NC1=O
InChIInChI=1S/C23H26ClN3O5S/c1-3-20-23(29)26-19-13-17(5-7-21(19)32-20)33(30,31)27-10-8-15(9-11-27)22(28)25-18-6-4-16(24)12-14(18)2/h4-7,12-13,15,20H,3,8-11H2,1-2H3,(H,25,28)(H,26,29)/t20-/m0/s1
InChIKeyRKVNOCIREIJYGM-FQEVSTJZSA-N
XLogP3.80
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.00
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,4-dimethylphenyl)-1-[(2-ethyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-4-carboxamide
CID 53068555
1-[(2-ethyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-N-(2-methylphenyl)piperidine-4-carboxamide
CID 53068549
1-[(2-ethyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-N-(2-fluorophenyl)piperidine-4-carboxamide
CID 53068539
N-(2,4-dimethylphenyl)-1-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]piperidine-4-carboxamide
CID 95068616
1-[[(2R)-2-ethyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]-N-(3-methoxyphenyl)piperidine-4-carboxamide
CID 95068651
N-(4-ethoxyphenyl)-1-[(2-ethyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-4-carboxamide
CID 53068547
1-[[(2R)-2-ethyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide
CID 95068695
N-(4-chlorophenyl)-1-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-4-carboxamide
CID 53068480
N-(4-chlorophenyl)-1-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]piperidine-4-carboxamide
CID 95068562
1-[(2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(2-fluorophenyl)piperidine-4-carboxamide
CID 46288936
(2R)-2-ethyl-6-[4-(morpholine-4-carbonyl)piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 95068766
N-(3-chloro-2-methylphenyl)-1-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-4-carboxamide
CID 53068502

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-methylphenyl)-1-[[(2S)-2-ethyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]piperidine-4-carboxamide?
The IUPAC name of N-(4-chloro-2-methylphenyl)-1-[[(2S)-2-ethyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]piperidine-4-carboxamide (CID 95068664) is N-(4-chloro-2-methylphenyl)-1-[[(2S)-2-ethyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]piperidine-4-carboxamide.
What is the SMILES notation for N-(4-chloro-2-methylphenyl)-1-[[(2S)-2-ethyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]piperidine-4-carboxamide?
The canonical SMILES for N-(4-chloro-2-methylphenyl)-1-[[(2S)-2-ethyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]piperidine-4-carboxamide is CC[C@@H]1Oc2ccc(S(=O)(=O)N3CCC(C(=O)Nc4ccc(Cl)cc4C)CC3)cc2NC1=O.
What is the InChIKey of N-(4-chloro-2-methylphenyl)-1-[[(2S)-2-ethyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]piperidine-4-carboxamide?
The InChIKey is RKVNOCIREIJYGM-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H26ClN3O5S/c1-3-20-23(29)26-19-13-17(5-7-21(19)32-20)33(30,31)27-10-8-15(9-11-27)22(28)25-18-6-4-16(24)12-14(18)2/h4-7,12-13,15,20H,3,8-11H2,1-2H3,(H,25,28)(H,26,29)/t20-/m0/s1.
What are the key properties of N-(4-chloro-2-methylphenyl)-1-[[(2S)-2-ethyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]piperidine-4-carboxamide?
N-(4-chloro-2-methylphenyl)-1-[[(2S)-2-ethyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]piperidine-4-carboxamide has a molecular weight of 492.00 g/mol, XLogP of 3.80, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-methylphenyl)-1-[[(2S)-2-ethyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]piperidine-4-carboxamide is sourced from PubChem (CID 95068664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).