(2S)-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)propanamide

C24H31N3O6S — CID 125052096

IUPAC(2S)-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)propanamide
SMILESCCC1(CC)C[C@@H](NC(=O)[C@H](C)N(c2cc([N+](=O)[O-])ccc2C)S(C)(=O)=O)c2ccccc2O1
InChIInChI=1S/C24H31N3O6S/c1-6-24(7-2)15-20(19-10-8-9-11-22(19)33-24)25-23(28)17(4)26(34(5,31)32)21-14-18(27(29)30)13-12-16(21)3/h8-14,17,20H,6-7,15H2,1-5H3,(H,25,28)/t17-,20+/m0/s1
InChIKeyDTQIKUDXYCPBSH-FXAWDEMLSA-N
MW489.59 g/mol
LogP4.26
Rot. Bonds8

About (2S)-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)propanamide

(2S)-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)propanamide (PubChem CID 125052096) has the molecular formula C24H31N3O6S and a molecular weight of 489.59 g/mol. Its IUPAC name is (2S)-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)propanamide.

Molecular Properties

Compound Name(2S)-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)propanamide
PubChem CID125052096
Molecular FormulaC24H31N3O6S
Molecular Weight489.59 g/mol
Exact Mass489.19
IUPAC Name(2S)-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)propanamide
SMILESCCC1(CC)C[C@@H](NC(=O)[C@H](C)N(c2cc([N+](=O)[O-])ccc2C)S(C)(=O)=O)c2ccccc2O1
InChIInChI=1S/C24H31N3O6S/c1-6-24(7-2)15-20(19-10-8-9-11-22(19)33-24)25-23(28)17(4)26(34(5,31)32)21-14-18(27(29)30)13-12-16(21)3/h8-14,17,20H,6-7,15H2,1-5H3,(H,25,28)/t17-,20+/m0/s1
InChIKeyDTQIKUDXYCPBSH-FXAWDEMLSA-N
XLogP4.26
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.59
LogP ≤ 54.26
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)-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-(N-methylsulfonyl-3-nitroanilino)propanamide
CID 125054865
(2S)-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)butanamide
CID 100583251
(2R)-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-(N-methylsulfonylanilino)propanamide
CID 100758794
N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-2-(N-methylsulfonyl-3-nitroanilino)butanamide
CID 133160364
(2R)-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-(2,5-dimethyl-N-methylsulfonylanilino)butanamide
CID 125052495
(2S)-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-(3-methyl-N-methylsulfonylanilino)propanamide
CID 125052919
(2R)-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-(2-methoxy-5-methyl-N-methylsulfonylanilino)propanamide
CID 100516176
(2S)-2-(4-chloro-N-methylsulfonylanilino)-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]propanamide
CID 125054372
(2S)-2-(3,4-dichloro-N-methylsulfonylanilino)-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]propanamide
CID 125061074
(2R)-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-(4-methoxy-N-methylsulfonylanilino)propanamide
CID 100568703
(2S)-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-(3,4-dimethoxy-N-methylsulfonylanilino)propanamide
CID 125059757
N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]propanamide
CID 133161026

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)propanamide?
The IUPAC name of (2S)-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)propanamide (CID 125052096) is (2S)-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)propanamide.
What is the SMILES notation for (2S)-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)propanamide?
The canonical SMILES for (2S)-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)propanamide is CCC1(CC)C[C@@H](NC(=O)[C@H](C)N(c2cc([N+](=O)[O-])ccc2C)S(C)(=O)=O)c2ccccc2O1.
What is the InChIKey of (2S)-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)propanamide?
The InChIKey is DTQIKUDXYCPBSH-FXAWDEMLSA-N. The full InChI is InChI=1S/C24H31N3O6S/c1-6-24(7-2)15-20(19-10-8-9-11-22(19)33-24)25-23(28)17(4)26(34(5,31)32)21-14-18(27(29)30)13-12-16(21)3/h8-14,17,20H,6-7,15H2,1-5H3,(H,25,28)/t17-,20+/m0/s1.
What are the key properties of (2S)-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)propanamide?
(2S)-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)propanamide has a molecular weight of 489.59 g/mol, XLogP of 4.26, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)propanamide is sourced from PubChem (CID 125052096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).