(4R)-4-[4-(2-amino-4-nitrophenyl)-2-pyridinyl]-2-methylhept-6-ene-2-sulfinamide

C19H24N4O3S — CID 140644779

IUPAC(4R)-4-[4-(2-amino-4-nitrophenyl)-2-pyridinyl]-2-methylhept-6-ene-2-sulfinamide
SMILESC=CC[C@H](CC(C)(C)S(N)=O)c1cc(-c2ccc([N+](=O)[O-])cc2N)ccn1
InChIInChI=1S/C19H24N4O3S/c1-4-5-14(12-19(2,3)27(21)26)18-10-13(8-9-22-18)16-7-6-15(23(24)25)11-17(16)20/h4,6-11,14H,1,5,12,20-21H2,2-3H3/t14-,27?/m1/s1
InChIKeyQLRVSNCHQPCZKN-VPTPNUDRSA-N
MW388.49 g/mol
LogP3.69
Rot. Bonds8

About (4R)-4-[4-(2-amino-4-nitrophenyl)-2-pyridinyl]-2-methylhept-6-ene-2-sulfinamide

(4R)-4-[4-(2-amino-4-nitrophenyl)-2-pyridinyl]-2-methylhept-6-ene-2-sulfinamide (PubChem CID 140644779) has the molecular formula C19H24N4O3S and a molecular weight of 388.49 g/mol. Its IUPAC name is (4R)-4-[4-(2-amino-4-nitrophenyl)-2-pyridinyl]-2-methylhept-6-ene-2-sulfinamide.

Molecular Properties

Compound Name(4R)-4-[4-(2-amino-4-nitrophenyl)-2-pyridinyl]-2-methylhept-6-ene-2-sulfinamide
PubChem CID140644779
Molecular FormulaC19H24N4O3S
Molecular Weight388.49 g/mol
Exact Mass388.16
IUPAC Name(4R)-4-[4-(2-amino-4-nitrophenyl)-2-pyridinyl]-2-methylhept-6-ene-2-sulfinamide
SMILESC=CC[C@H](CC(C)(C)S(N)=O)c1cc(-c2ccc([N+](=O)[O-])cc2N)ccn1
InChIInChI=1S/C19H24N4O3S/c1-4-5-14(12-19(2,3)27(21)26)18-10-13(8-9-22-18)16-7-6-15(23(24)25)11-17(16)20/h4,6-11,14H,1,5,12,20-21H2,2-3H3/t14-,27?/m1/s1
InChIKeyQLRVSNCHQPCZKN-VPTPNUDRSA-N
XLogP3.69
TPSA125.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]-4-pyridinyl]-5-nitrobenzoic acid
CID 90313532
ethyl 2-[4-[4-nitro-2-(pent-4-enoylamino)phenyl]-2-pyridinyl]pent-4-enoate
CID 129080439
(4S)-4-(4-fluorophenyl)-2-methylhept-6-ene-2-sulfinamide
CID 168761550
[(1S)-1-[4-(2,4-diaminophenyl)-2-pyridinyl]but-3-enyl]carbamic acid
CID 141301778
tert-butyl 2-[4-(2-amino-5-fluorophenyl)-2-pyridinyl]pent-4-enoate
CID 129080430
5-nitro-2-([1,3]thiazolo[4,5-b]pyrazin-2-yl)aniline
CID 106678294
2,4-dinitro-1-pent-4-en-2-ylbenzene
CID 101449695
1-(2-amino-4-nitroanilino)-4-methylpentan-2-ol
CID 107151044
bis((2-amino-4-nitrophenyl)azanium) dichloride
CID 139061859
2-(5-bromo-1,3-benzothiazol-2-yl)-5-nitroaniline
CID 63110987
5-nitro-2-([1,3]thiazolo[5,4-b]pyridin-2-yl)aniline
CID 65335840
5-nitro-2-(2H-tetrazol-5-yl)aniline
CID 170915363

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[4-(2-amino-4-nitrophenyl)-2-pyridinyl]-2-methylhept-6-ene-2-sulfinamide?
The IUPAC name of (4R)-4-[4-(2-amino-4-nitrophenyl)-2-pyridinyl]-2-methylhept-6-ene-2-sulfinamide (CID 140644779) is (4R)-4-[4-(2-amino-4-nitrophenyl)-2-pyridinyl]-2-methylhept-6-ene-2-sulfinamide.
What is the SMILES notation for (4R)-4-[4-(2-amino-4-nitrophenyl)-2-pyridinyl]-2-methylhept-6-ene-2-sulfinamide?
The canonical SMILES for (4R)-4-[4-(2-amino-4-nitrophenyl)-2-pyridinyl]-2-methylhept-6-ene-2-sulfinamide is C=CC[C@H](CC(C)(C)S(N)=O)c1cc(-c2ccc([N+](=O)[O-])cc2N)ccn1.
What is the InChIKey of (4R)-4-[4-(2-amino-4-nitrophenyl)-2-pyridinyl]-2-methylhept-6-ene-2-sulfinamide?
The InChIKey is QLRVSNCHQPCZKN-VPTPNUDRSA-N. The full InChI is InChI=1S/C19H24N4O3S/c1-4-5-14(12-19(2,3)27(21)26)18-10-13(8-9-22-18)16-7-6-15(23(24)25)11-17(16)20/h4,6-11,14H,1,5,12,20-21H2,2-3H3/t14-,27?/m1/s1.
What are the key properties of (4R)-4-[4-(2-amino-4-nitrophenyl)-2-pyridinyl]-2-methylhept-6-ene-2-sulfinamide?
(4R)-4-[4-(2-amino-4-nitrophenyl)-2-pyridinyl]-2-methylhept-6-ene-2-sulfinamide has a molecular weight of 388.49 g/mol, XLogP of 3.69, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[4-(2-amino-4-nitrophenyl)-2-pyridinyl]-2-methylhept-6-ene-2-sulfinamide is sourced from PubChem (CID 140644779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).