(2R)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[(4-phenyloxan-4-yl)methyl]propanamide

C23H29N3O6S — CID 125049378

IUPAC(2R)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[(4-phenyloxan-4-yl)methyl]propanamide
SMILESCc1ccc([N+](=O)[O-])cc1N([C@H](C)C(=O)NCC1(c2ccccc2)CCOCC1)S(C)(=O)=O
InChIInChI=1S/C23H29N3O6S/c1-17-9-10-20(26(28)29)15-21(17)25(33(3,30)31)18(2)22(27)24-16-23(11-13-32-14-12-23)19-7-5-4-6-8-19/h4-10,15,18H,11-14,16H2,1-3H3,(H,24,27)/t18-/m1/s1
InChIKeyNOWIZCOZNWFLGG-GOSISDBHSA-N
MW475.57 g/mol
LogP2.92
Rot. Bonds8

About (2R)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[(4-phenyloxan-4-yl)methyl]propanamide

(2R)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[(4-phenyloxan-4-yl)methyl]propanamide (PubChem CID 125049378) has the molecular formula C23H29N3O6S and a molecular weight of 475.57 g/mol. Its IUPAC name is (2R)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[(4-phenyloxan-4-yl)methyl]propanamide.

Molecular Properties

Compound Name(2R)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[(4-phenyloxan-4-yl)methyl]propanamide
PubChem CID125049378
Molecular FormulaC23H29N3O6S
Molecular Weight475.57 g/mol
Exact Mass475.18
IUPAC Name(2R)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[(4-phenyloxan-4-yl)methyl]propanamide
SMILESCc1ccc([N+](=O)[O-])cc1N([C@H](C)C(=O)NCC1(c2ccccc2)CCOCC1)S(C)(=O)=O
InChIInChI=1S/C23H29N3O6S/c1-17-9-10-20(26(28)29)15-21(17)25(33(3,30)31)18(2)22(27)24-16-23(11-13-32-14-12-23)19-7-5-4-6-8-19/h4-10,15,18H,11-14,16H2,1-3H3,(H,24,27)/t18-/m1/s1
InChIKeyNOWIZCOZNWFLGG-GOSISDBHSA-N
XLogP2.92
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.57
LogP ≤ 52.92
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

(2S)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[(4-phenyloxan-4-yl)methyl]butanamide
CID 100608692
N-(2-tert-butylsulfanylethyl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)propanamide
CID 132665467
(2S)-2-(4-methoxy-N-methylsulfonylanilino)-N-[(4-phenyloxan-4-yl)methyl]propanamide
CID 100718161
(2S)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[(1R)-3-methyl-1-phenylbutyl]propanamide
CID 125044291
(2S)-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)propanamide
CID 125052096
N-(3,5-dimethylphenyl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)propanamide
CID 132662572
N-[[4-(diethylamino)phenyl]methyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)propanamide
CID 133161030
N-[2-(4-tert-butylphenoxy)ethyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)propanamide
CID 133252099
2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]propanamide
CID 133190354
(2S)-N-[(1S)-1-(2-methoxyphenyl)ethyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)propanamide
CID 125059430
2-(2-methyl-N-methylsulfonylanilino)-N-[(4-phenyloxan-4-yl)methyl]acetamide
CID 100507549
2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[1-(4-methylphenyl)ethyl]propanamide
CID 132666057

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[(4-phenyloxan-4-yl)methyl]propanamide?
The IUPAC name of (2R)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[(4-phenyloxan-4-yl)methyl]propanamide (CID 125049378) is (2R)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[(4-phenyloxan-4-yl)methyl]propanamide.
What is the SMILES notation for (2R)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[(4-phenyloxan-4-yl)methyl]propanamide?
The canonical SMILES for (2R)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[(4-phenyloxan-4-yl)methyl]propanamide is Cc1ccc([N+](=O)[O-])cc1N([C@H](C)C(=O)NCC1(c2ccccc2)CCOCC1)S(C)(=O)=O.
What is the InChIKey of (2R)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[(4-phenyloxan-4-yl)methyl]propanamide?
The InChIKey is NOWIZCOZNWFLGG-GOSISDBHSA-N. The full InChI is InChI=1S/C23H29N3O6S/c1-17-9-10-20(26(28)29)15-21(17)25(33(3,30)31)18(2)22(27)24-16-23(11-13-32-14-12-23)19-7-5-4-6-8-19/h4-10,15,18H,11-14,16H2,1-3H3,(H,24,27)/t18-/m1/s1.
What are the key properties of (2R)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[(4-phenyloxan-4-yl)methyl]propanamide?
(2R)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[(4-phenyloxan-4-yl)methyl]propanamide has a molecular weight of 475.57 g/mol, XLogP of 2.92, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[(4-phenyloxan-4-yl)methyl]propanamide is sourced from PubChem (CID 125049378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).