(2S)-N-[[4-(diethylamino)phenyl]methyl]-2-(N-methylsulfonyl-3-nitroanilino)butanamide

C22H30N4O5S — CID 100622519

IUPAC(2S)-N-[[4-(diethylamino)phenyl]methyl]-2-(N-methylsulfonyl-3-nitroanilino)butanamide
SMILESCC[C@@H](C(=O)NCc1ccc(N(CC)CC)cc1)N(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O
InChIInChI=1S/C22H30N4O5S/c1-5-21(25(32(4,30)31)19-9-8-10-20(15-19)26(28)29)22(27)23-16-17-11-13-18(14-12-17)24(6-2)7-3/h8-15,21H,5-7,16H2,1-4H3,(H,23,27)/t21-/m0/s1
InChIKeyGMPQFXSOPINFIO-NRFANRHFSA-N
MW462.57 g/mol
LogP3.30
Rot. Bonds11

About (2S)-N-[[4-(diethylamino)phenyl]methyl]-2-(N-methylsulfonyl-3-nitroanilino)butanamide

(2S)-N-[[4-(diethylamino)phenyl]methyl]-2-(N-methylsulfonyl-3-nitroanilino)butanamide (PubChem CID 100622519) has the molecular formula C22H30N4O5S and a molecular weight of 462.57 g/mol. Its IUPAC name is (2S)-N-[[4-(diethylamino)phenyl]methyl]-2-(N-methylsulfonyl-3-nitroanilino)butanamide.

Molecular Properties

Compound Name(2S)-N-[[4-(diethylamino)phenyl]methyl]-2-(N-methylsulfonyl-3-nitroanilino)butanamide
PubChem CID100622519
Molecular FormulaC22H30N4O5S
Molecular Weight462.57 g/mol
Exact Mass462.19
IUPAC Name(2S)-N-[[4-(diethylamino)phenyl]methyl]-2-(N-methylsulfonyl-3-nitroanilino)butanamide
SMILESCC[C@@H](C(=O)NCc1ccc(N(CC)CC)cc1)N(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O
InChIInChI=1S/C22H30N4O5S/c1-5-21(25(32(4,30)31)19-9-8-10-20(15-19)26(28)29)22(27)23-16-17-11-13-18(14-12-17)24(6-2)7-3/h8-15,21H,5-7,16H2,1-4H3,(H,23,27)/t21-/m0/s1
InChIKeyGMPQFXSOPINFIO-NRFANRHFSA-N
XLogP3.30
TPSA112.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.57
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', '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

(2S)-N-[[4-(diethylamino)phenyl]methyl]-2-(N-methylsulfonyl-3-nitroanilino)propanamide
CID 100536111
N-[(4-fluorophenyl)methyl]-2-(N-methylsulfonyl-3-nitroanilino)butanamide
CID 132663488
N-[(3-ethoxyphenyl)methyl]-2-(N-methylsulfonyl-3-nitroanilino)butanamide
CID 132670537
N-(2-ethylphenyl)-2-(N-methylsulfonyl-3-nitroanilino)butanamide
CID 132662566
2-(N-methylsulfonyl-3-nitroanilino)-N-(4-propan-2-ylphenyl)butanamide
CID 132666081
N-[[4-(diethylamino)phenyl]methyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)propanamide
CID 133161030
N-[2-(2,5-dimethylphenoxy)ethyl]-2-(N-methylsulfonyl-3-nitroanilino)butanamide
CID 133166157
N-[2-(2,3-dimethylphenoxy)ethyl]-2-(N-methylsulfonyl-3-nitroanilino)butanamide
CID 133166003
N-(2-methyl-3-nitrophenyl)-2-(N-methylsulfonyl-3-nitroanilino)butanamide
CID 132670706
N-(3-chlorophenyl)-2-(N-methylsulfonyl-3-nitroanilino)butanamide
CID 132664002
N-(4-chloro-2-methylphenyl)-2-(N-methylsulfonyl-3-nitroanilino)butanamide
CID 132667814
N-[(4-fluorophenyl)methyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)butanamide
CID 132667259

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[4-(diethylamino)phenyl]methyl]-2-(N-methylsulfonyl-3-nitroanilino)butanamide?
The IUPAC name of (2S)-N-[[4-(diethylamino)phenyl]methyl]-2-(N-methylsulfonyl-3-nitroanilino)butanamide (CID 100622519) is (2S)-N-[[4-(diethylamino)phenyl]methyl]-2-(N-methylsulfonyl-3-nitroanilino)butanamide.
What is the SMILES notation for (2S)-N-[[4-(diethylamino)phenyl]methyl]-2-(N-methylsulfonyl-3-nitroanilino)butanamide?
The canonical SMILES for (2S)-N-[[4-(diethylamino)phenyl]methyl]-2-(N-methylsulfonyl-3-nitroanilino)butanamide is CC[C@@H](C(=O)NCc1ccc(N(CC)CC)cc1)N(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O.
What is the InChIKey of (2S)-N-[[4-(diethylamino)phenyl]methyl]-2-(N-methylsulfonyl-3-nitroanilino)butanamide?
The InChIKey is GMPQFXSOPINFIO-NRFANRHFSA-N. The full InChI is InChI=1S/C22H30N4O5S/c1-5-21(25(32(4,30)31)19-9-8-10-20(15-19)26(28)29)22(27)23-16-17-11-13-18(14-12-17)24(6-2)7-3/h8-15,21H,5-7,16H2,1-4H3,(H,23,27)/t21-/m0/s1.
What are the key properties of (2S)-N-[[4-(diethylamino)phenyl]methyl]-2-(N-methylsulfonyl-3-nitroanilino)butanamide?
(2S)-N-[[4-(diethylamino)phenyl]methyl]-2-(N-methylsulfonyl-3-nitroanilino)butanamide has a molecular weight of 462.57 g/mol, XLogP of 3.30, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[4-(diethylamino)phenyl]methyl]-2-(N-methylsulfonyl-3-nitroanilino)butanamide is sourced from PubChem (CID 100622519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).