N-[(1S)-1-(4-chlorophenyl)-2-methylpropyl]-2-morpholin-4-ylsulfonyl-4-nitroaniline

C20H24ClN3O5S — CID 26037148

IUPACN-[(1S)-1-(4-chlorophenyl)-2-methylpropyl]-2-morpholin-4-ylsulfonyl-4-nitroaniline
SMILESCC(C)[C@H](Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCOCC1)c1ccc(Cl)cc1
InChIInChI=1S/C20H24ClN3O5S/c1-14(2)20(15-3-5-16(21)6-4-15)22-18-8-7-17(24(25)26)13-19(18)30(27,28)23-9-11-29-12-10-23/h3-8,13-14,20,22H,9-12H2,1-2H3/t20-/m0/s1
InChIKeyJCXDHAKAFKGJLV-FQEVSTJZSA-N
MW453.95 g/mol
LogP4.08
Rot. Bonds7

About N-[(1S)-1-(4-chlorophenyl)-2-methylpropyl]-2-morpholin-4-ylsulfonyl-4-nitroaniline

N-[(1S)-1-(4-chlorophenyl)-2-methylpropyl]-2-morpholin-4-ylsulfonyl-4-nitroaniline (PubChem CID 26037148) has the molecular formula C20H24ClN3O5S and a molecular weight of 453.95 g/mol. Its IUPAC name is N-[(1S)-1-(4-chlorophenyl)-2-methylpropyl]-2-morpholin-4-ylsulfonyl-4-nitroaniline.

Molecular Properties

Compound NameN-[(1S)-1-(4-chlorophenyl)-2-methylpropyl]-2-morpholin-4-ylsulfonyl-4-nitroaniline
PubChem CID26037148
Molecular FormulaC20H24ClN3O5S
Molecular Weight453.95 g/mol
Exact Mass453.11
IUPAC NameN-[(1S)-1-(4-chlorophenyl)-2-methylpropyl]-2-morpholin-4-ylsulfonyl-4-nitroaniline
SMILESCC(C)[C@H](Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCOCC1)c1ccc(Cl)cc1
InChIInChI=1S/C20H24ClN3O5S/c1-14(2)20(15-3-5-16(21)6-4-15)22-18-8-7-17(24(25)26)13-19(18)30(27,28)23-9-11-29-12-10-23/h3-8,13-14,20,22H,9-12H2,1-2H3/t20-/m0/s1
InChIKeyJCXDHAKAFKGJLV-FQEVSTJZSA-N
XLogP4.08
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.95
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(1R)-2-methyl-1-phenylpropyl]-2-morpholin-4-ylsulfonyl-4-nitroaniline
CID 25386671
N-[(1S)-1-(2-chlorophenyl)ethyl]-2-morpholin-4-ylsulfonyl-4-nitroaniline
CID 25386677
2-(3-chlorophenyl)-2-(2-morpholin-4-ylsulfonyl-4-nitroanilino)ethanol
CID 102557683
N-[1-(5-methylfuran-2-yl)ethyl]-2-morpholin-4-ylsulfonyl-4-nitroaniline
CID 43025711
N-[1-(5-ethyl-4-methylthiophen-2-yl)ethyl]-2-morpholin-4-ylsulfonyl-4-nitroaniline
CID 133412806
N-methyl-2-morpholin-4-ylsulfonyl-4-nitro-N-[(4-propan-2-ylphenyl)methyl]aniline
CID 26453025
N-(4-methylcyclohexyl)-2-morpholin-4-ylsulfonyl-4-nitroaniline
CID 46797878
2,2,6,6-tetramethyl-N-(2-morpholin-4-ylsulfonyl-4-nitrophenyl)piperidin-4-amine
CID 18144600
4-(2-ethyl-5-nitrophenyl)sulfonylmorpholine
CID 47454150
N-[(3,4-dichlorophenyl)methylideneamino]-2-morpholin-4-ylsulfonyl-4-nitroaniline
CID 3310986
(4S)-6-chloro-N-(2-morpholin-4-ylsulfonyl-4-nitrophenyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 27306258
4-[2-(4-chloro-2-nitrophenoxy)-5-nitrophenyl]sulfonylmorpholine
CID 24507974

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-chlorophenyl)-2-methylpropyl]-2-morpholin-4-ylsulfonyl-4-nitroaniline?
The IUPAC name of N-[(1S)-1-(4-chlorophenyl)-2-methylpropyl]-2-morpholin-4-ylsulfonyl-4-nitroaniline (CID 26037148) is N-[(1S)-1-(4-chlorophenyl)-2-methylpropyl]-2-morpholin-4-ylsulfonyl-4-nitroaniline.
What is the SMILES notation for N-[(1S)-1-(4-chlorophenyl)-2-methylpropyl]-2-morpholin-4-ylsulfonyl-4-nitroaniline?
The canonical SMILES for N-[(1S)-1-(4-chlorophenyl)-2-methylpropyl]-2-morpholin-4-ylsulfonyl-4-nitroaniline is CC(C)[C@H](Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCOCC1)c1ccc(Cl)cc1.
What is the InChIKey of N-[(1S)-1-(4-chlorophenyl)-2-methylpropyl]-2-morpholin-4-ylsulfonyl-4-nitroaniline?
The InChIKey is JCXDHAKAFKGJLV-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H24ClN3O5S/c1-14(2)20(15-3-5-16(21)6-4-15)22-18-8-7-17(24(25)26)13-19(18)30(27,28)23-9-11-29-12-10-23/h3-8,13-14,20,22H,9-12H2,1-2H3/t20-/m0/s1.
What are the key properties of N-[(1S)-1-(4-chlorophenyl)-2-methylpropyl]-2-morpholin-4-ylsulfonyl-4-nitroaniline?
N-[(1S)-1-(4-chlorophenyl)-2-methylpropyl]-2-morpholin-4-ylsulfonyl-4-nitroaniline has a molecular weight of 453.95 g/mol, XLogP of 4.08, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-chlorophenyl)-2-methylpropyl]-2-morpholin-4-ylsulfonyl-4-nitroaniline is sourced from PubChem (CID 26037148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).