(4S)-6-chloro-N-(2-morpholin-4-ylsulfonyl-4-nitrophenyl)-3,4-dihydro-2H-thiochromen-4-amine

C19H20ClN3O5S2 — CID 27306258

IUPAC(4S)-6-chloro-N-(2-morpholin-4-ylsulfonyl-4-nitrophenyl)-3,4-dihydro-2H-thiochromen-4-amine
SMILESO=[N+]([O-])c1ccc(N[C@H]2CCSc3ccc(Cl)cc32)c(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C19H20ClN3O5S2/c20-13-1-4-18-15(11-13)16(5-10-29-18)21-17-3-2-14(23(24)25)12-19(17)30(26,27)22-6-8-28-9-7-22/h1-4,11-12,16,21H,5-10H2/t16-/m0/s1
InChIKeyUBOFAETXSBGQPE-INIZCTEOSA-N
MW469.97 g/mol
LogP3.92
Rot. Bonds5

About (4S)-6-chloro-N-(2-morpholin-4-ylsulfonyl-4-nitrophenyl)-3,4-dihydro-2H-thiochromen-4-amine

(4S)-6-chloro-N-(2-morpholin-4-ylsulfonyl-4-nitrophenyl)-3,4-dihydro-2H-thiochromen-4-amine (PubChem CID 27306258) has the molecular formula C19H20ClN3O5S2 and a molecular weight of 469.97 g/mol. Its IUPAC name is (4S)-6-chloro-N-(2-morpholin-4-ylsulfonyl-4-nitrophenyl)-3,4-dihydro-2H-thiochromen-4-amine.

Molecular Properties

Compound Name(4S)-6-chloro-N-(2-morpholin-4-ylsulfonyl-4-nitrophenyl)-3,4-dihydro-2H-thiochromen-4-amine
PubChem CID27306258
Molecular FormulaC19H20ClN3O5S2
Molecular Weight469.97 g/mol
Exact Mass469.05
IUPAC Name(4S)-6-chloro-N-(2-morpholin-4-ylsulfonyl-4-nitrophenyl)-3,4-dihydro-2H-thiochromen-4-amine
SMILESO=[N+]([O-])c1ccc(N[C@H]2CCSc3ccc(Cl)cc32)c(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C19H20ClN3O5S2/c20-13-1-4-18-15(11-13)16(5-10-29-18)21-17-3-2-14(23(24)25)12-19(17)30(26,27)22-6-8-28-9-7-22/h1-4,11-12,16,21H,5-10H2/t16-/m0/s1
InChIKeyUBOFAETXSBGQPE-INIZCTEOSA-N
XLogP3.92
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.97
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(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
N-[(1S)-1-(4-chlorophenyl)-2-methylpropyl]-2-morpholin-4-ylsulfonyl-4-nitroaniline
CID 26037148
N-[[(2R,6R)-2,6-dimethylcyclohexylidene]amino]-2-morpholin-4-ylsulfonyl-4-nitroaniline
CID 9078082
N-[[(2S,6S)-2,6-dimethylcyclohexylidene]amino]-2-morpholin-4-ylsulfonyl-4-nitroaniline
CID 9078080
N-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)cycloheptanamine
CID 18074906
2-(3-chlorophenyl)-2-(2-morpholin-4-ylsulfonyl-4-nitroanilino)ethanol
CID 102557683
4-[2-(4-chloro-2-nitrophenoxy)-5-nitrophenyl]sulfonylmorpholine
CID 24507974
N-[(1S)-1-(2-chlorophenyl)ethyl]-2-morpholin-4-ylsulfonyl-4-nitroaniline
CID 25386677
N-[(3,4-dichlorophenyl)methylideneamino]-2-morpholin-4-ylsulfonyl-4-nitroaniline
CID 3310986
4-(2-ethyl-5-nitrophenyl)sulfonylmorpholine
CID 47454150
6-chloro-N-[(5-nitrofuran-2-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 43786666

Frequently Asked Questions

What is the IUPAC name of (4S)-6-chloro-N-(2-morpholin-4-ylsulfonyl-4-nitrophenyl)-3,4-dihydro-2H-thiochromen-4-amine?
The IUPAC name of (4S)-6-chloro-N-(2-morpholin-4-ylsulfonyl-4-nitrophenyl)-3,4-dihydro-2H-thiochromen-4-amine (CID 27306258) is (4S)-6-chloro-N-(2-morpholin-4-ylsulfonyl-4-nitrophenyl)-3,4-dihydro-2H-thiochromen-4-amine.
What is the SMILES notation for (4S)-6-chloro-N-(2-morpholin-4-ylsulfonyl-4-nitrophenyl)-3,4-dihydro-2H-thiochromen-4-amine?
The canonical SMILES for (4S)-6-chloro-N-(2-morpholin-4-ylsulfonyl-4-nitrophenyl)-3,4-dihydro-2H-thiochromen-4-amine is O=[N+]([O-])c1ccc(N[C@H]2CCSc3ccc(Cl)cc32)c(S(=O)(=O)N2CCOCC2)c1.
What is the InChIKey of (4S)-6-chloro-N-(2-morpholin-4-ylsulfonyl-4-nitrophenyl)-3,4-dihydro-2H-thiochromen-4-amine?
The InChIKey is UBOFAETXSBGQPE-INIZCTEOSA-N. The full InChI is InChI=1S/C19H20ClN3O5S2/c20-13-1-4-18-15(11-13)16(5-10-29-18)21-17-3-2-14(23(24)25)12-19(17)30(26,27)22-6-8-28-9-7-22/h1-4,11-12,16,21H,5-10H2/t16-/m0/s1.
What are the key properties of (4S)-6-chloro-N-(2-morpholin-4-ylsulfonyl-4-nitrophenyl)-3,4-dihydro-2H-thiochromen-4-amine?
(4S)-6-chloro-N-(2-morpholin-4-ylsulfonyl-4-nitrophenyl)-3,4-dihydro-2H-thiochromen-4-amine has a molecular weight of 469.97 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-chloro-N-(2-morpholin-4-ylsulfonyl-4-nitrophenyl)-3,4-dihydro-2H-thiochromen-4-amine is sourced from PubChem (CID 27306258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).