N-[(1S)-1-(2,6-difluorophenyl)ethyl]-4-methoxy-3-morpholin-4-ylsulfonylaniline

C19H22F2N2O4S — CID 97020537

IUPACN-[(1S)-1-(2,6-difluorophenyl)ethyl]-4-methoxy-3-morpholin-4-ylsulfonylaniline
SMILESCOc1ccc(N[C@@H](C)c2c(F)cccc2F)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C19H22F2N2O4S/c1-13(19-15(20)4-3-5-16(19)21)22-14-6-7-17(26-2)18(12-14)28(24,25)23-8-10-27-11-9-23/h3-7,12-13,22H,8-11H2,1-2H3/t13-/m0/s1
InChIKeyNLSFAYZLJPIFDQ-ZDUSSCGKSA-N
MW412.46 g/mol
LogP3.17
Rot. Bonds6

About N-[(1S)-1-(2,6-difluorophenyl)ethyl]-4-methoxy-3-morpholin-4-ylsulfonylaniline

N-[(1S)-1-(2,6-difluorophenyl)ethyl]-4-methoxy-3-morpholin-4-ylsulfonylaniline (PubChem CID 97020537) has the molecular formula C19H22F2N2O4S and a molecular weight of 412.46 g/mol. Its IUPAC name is N-[(1S)-1-(2,6-difluorophenyl)ethyl]-4-methoxy-3-morpholin-4-ylsulfonylaniline.

Molecular Properties

Compound NameN-[(1S)-1-(2,6-difluorophenyl)ethyl]-4-methoxy-3-morpholin-4-ylsulfonylaniline
PubChem CID97020537
Molecular FormulaC19H22F2N2O4S
Molecular Weight412.46 g/mol
Exact Mass412.13
IUPAC NameN-[(1S)-1-(2,6-difluorophenyl)ethyl]-4-methoxy-3-morpholin-4-ylsulfonylaniline
SMILESCOc1ccc(N[C@@H](C)c2c(F)cccc2F)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C19H22F2N2O4S/c1-13(19-15(20)4-3-5-16(19)21)22-14-6-7-17(26-2)18(12-14)28(24,25)23-8-10-27-11-9-23/h3-7,12-13,22H,8-11H2,1-2H3/t13-/m0/s1
InChIKeyNLSFAYZLJPIFDQ-ZDUSSCGKSA-N
XLogP3.17
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.46
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

3-fluoro-4-methoxy-N-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)benzamide
CID 25438460
3-chloro-4-fluoro-N-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)benzenesulfonamide
CID 42992279
N-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-2-(3-methoxyphenoxy)propanamide
CID 43876928
4-(5-chloro-2-methoxyphenyl)sulfonylmorpholine
CID 5201304
N-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-2,2-dimethylpropanamide
CID 4578456
(2S)-N-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-2-phenoxypropanamide
CID 7917142
1-[5-[[(1S)-1-(2,6-difluorophenyl)ethyl]amino]-2-methoxyphenyl]piperidin-2-one
CID 99807501
2-(4-methoxy-3-morpholin-4-ylsulfonylanilino)-1-(2-methyl-1H-indol-3-yl)propan-1-one
CID 42894695
2-(3,5-difluoroanilino)-N-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetamide
CID 24562331
3-[(4-methoxy-3-morpholin-4-ylsulfonylphenyl)sulfamoyl]benzoic acid
CID 5176528
2-(4-fluoroanilino)-N-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)benzamide
CID 4885170
1-[(2-chloro-6-fluorophenyl)methylsulfonyl]-N-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)piperidine-4-carboxamide
CID 99940211

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(2,6-difluorophenyl)ethyl]-4-methoxy-3-morpholin-4-ylsulfonylaniline?
The IUPAC name of N-[(1S)-1-(2,6-difluorophenyl)ethyl]-4-methoxy-3-morpholin-4-ylsulfonylaniline (CID 97020537) is N-[(1S)-1-(2,6-difluorophenyl)ethyl]-4-methoxy-3-morpholin-4-ylsulfonylaniline.
What is the SMILES notation for N-[(1S)-1-(2,6-difluorophenyl)ethyl]-4-methoxy-3-morpholin-4-ylsulfonylaniline?
The canonical SMILES for N-[(1S)-1-(2,6-difluorophenyl)ethyl]-4-methoxy-3-morpholin-4-ylsulfonylaniline is COc1ccc(N[C@@H](C)c2c(F)cccc2F)cc1S(=O)(=O)N1CCOCC1.
What is the InChIKey of N-[(1S)-1-(2,6-difluorophenyl)ethyl]-4-methoxy-3-morpholin-4-ylsulfonylaniline?
The InChIKey is NLSFAYZLJPIFDQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H22F2N2O4S/c1-13(19-15(20)4-3-5-16(19)21)22-14-6-7-17(26-2)18(12-14)28(24,25)23-8-10-27-11-9-23/h3-7,12-13,22H,8-11H2,1-2H3/t13-/m0/s1.
What are the key properties of N-[(1S)-1-(2,6-difluorophenyl)ethyl]-4-methoxy-3-morpholin-4-ylsulfonylaniline?
N-[(1S)-1-(2,6-difluorophenyl)ethyl]-4-methoxy-3-morpholin-4-ylsulfonylaniline has a molecular weight of 412.46 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(2,6-difluorophenyl)ethyl]-4-methoxy-3-morpholin-4-ylsulfonylaniline is sourced from PubChem (CID 97020537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).