(2R)-1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-cyclohexyl-N-methylpyrrolidine-2-carboxamide

C20H26ClN3O5S — CID 93065719

IUPAC(2R)-1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-cyclohexyl-N-methylpyrrolidine-2-carboxamide
SMILESCN(C(=O)[C@H]1CCCN1S(=O)(=O)c1cc2c(cc1Cl)NC(=O)CO2)C1CCCCC1
InChIInChI=1S/C20H26ClN3O5S/c1-23(13-6-3-2-4-7-13)20(26)16-8-5-9-24(16)30(27,28)18-11-17-15(10-14(18)21)22-19(25)12-29-17/h10-11,13,16H,2-9,12H2,1H3,(H,22,25)/t16-/m1/s1
InChIKeyNRUCESKEZHLLIF-MRXNPFEDSA-N
MW455.96 g/mol
LogP2.62
Rot. Bonds4

About (2R)-1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-cyclohexyl-N-methylpyrrolidine-2-carboxamide

(2R)-1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-cyclohexyl-N-methylpyrrolidine-2-carboxamide (PubChem CID 93065719) has the molecular formula C20H26ClN3O5S and a molecular weight of 455.96 g/mol. Its IUPAC name is (2R)-1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-cyclohexyl-N-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-cyclohexyl-N-methylpyrrolidine-2-carboxamide
PubChem CID93065719
Molecular FormulaC20H26ClN3O5S
Molecular Weight455.96 g/mol
Exact Mass455.13
IUPAC Name(2R)-1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-cyclohexyl-N-methylpyrrolidine-2-carboxamide
SMILESCN(C(=O)[C@H]1CCCN1S(=O)(=O)c1cc2c(cc1Cl)NC(=O)CO2)C1CCCCC1
InChIInChI=1S/C20H26ClN3O5S/c1-23(13-6-3-2-4-7-13)20(26)16-8-5-9-24(16)30(27,28)18-11-17-15(10-14(18)21)22-19(25)12-29-17/h10-11,13,16H,2-9,12H2,1H3,(H,22,25)/t16-/m1/s1
InChIKeyNRUCESKEZHLLIF-MRXNPFEDSA-N
XLogP2.62
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.96
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxylic acid
CID 92863811
1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-cycloheptylpyrrolidine-2-carboxamide
CID 53068394
(2R)-1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-2-carboxamide
CID 97185652
N-cyclohexyl-N-methyl-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-4-carboxamide
CID 46288667
(2S)-1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[(3-methylphenyl)methyl]pyrrolidine-2-carboxamide
CID 95068548
6-chloro-7-[(2S)-2-(2,3-dihydroindole-1-carbonyl)pyrrolidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 93065712
(2R)-1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(2-ethylphenyl)pyrrolidine-2-carboxamide
CID 95068494
(2S)-1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[(2-methylphenyl)methyl]pyrrolidine-2-carboxamide
CID 95068544
1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(2-phenylethyl)pyrrolidine-2-carboxamide
CID 53068408
1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(3-ethylphenyl)pyrrolidine-2-carboxamide
CID 53068412
1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(2-phenylpropyl)pyrrolidine-2-carboxamide
CID 53068413
1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-cycloheptylpiperidine-3-carboxamide
CID 50764500

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-cyclohexyl-N-methylpyrrolidine-2-carboxamide?
The IUPAC name of (2R)-1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-cyclohexyl-N-methylpyrrolidine-2-carboxamide (CID 93065719) is (2R)-1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-cyclohexyl-N-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-cyclohexyl-N-methylpyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-cyclohexyl-N-methylpyrrolidine-2-carboxamide is CN(C(=O)[C@H]1CCCN1S(=O)(=O)c1cc2c(cc1Cl)NC(=O)CO2)C1CCCCC1.
What is the InChIKey of (2R)-1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-cyclohexyl-N-methylpyrrolidine-2-carboxamide?
The InChIKey is NRUCESKEZHLLIF-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H26ClN3O5S/c1-23(13-6-3-2-4-7-13)20(26)16-8-5-9-24(16)30(27,28)18-11-17-15(10-14(18)21)22-19(25)12-29-17/h10-11,13,16H,2-9,12H2,1H3,(H,22,25)/t16-/m1/s1.
What are the key properties of (2R)-1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-cyclohexyl-N-methylpyrrolidine-2-carboxamide?
(2R)-1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-cyclohexyl-N-methylpyrrolidine-2-carboxamide has a molecular weight of 455.96 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-cyclohexyl-N-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 93065719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).