N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-2-(N-methylsulfonyl-3-nitroanilino)butanamide

C24H31N3O6S — CID 133160364

IUPACN-(2,2-diethyl-3,4-dihydrochromen-4-yl)-2-(N-methylsulfonyl-3-nitroanilino)butanamide
SMILESCCC(C(=O)NC1CC(CC)(CC)Oc2ccccc21)N(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O
InChIInChI=1S/C24H31N3O6S/c1-5-21(26(34(4,31)32)17-11-10-12-18(15-17)27(29)30)23(28)25-20-16-24(6-2,7-3)33-22-14-9-8-13-19(20)22/h8-15,20-21H,5-7,16H2,1-4H3,(H,25,28)
InChIKeyCHSIFAJCIWPABX-UHFFFAOYSA-N
MW489.59 g/mol
LogP4.34
Rot. Bonds9

About N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-2-(N-methylsulfonyl-3-nitroanilino)butanamide

N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-2-(N-methylsulfonyl-3-nitroanilino)butanamide (PubChem CID 133160364) has the molecular formula C24H31N3O6S and a molecular weight of 489.59 g/mol. Its IUPAC name is N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-2-(N-methylsulfonyl-3-nitroanilino)butanamide.

Molecular Properties

Compound NameN-(2,2-diethyl-3,4-dihydrochromen-4-yl)-2-(N-methylsulfonyl-3-nitroanilino)butanamide
PubChem CID133160364
Molecular FormulaC24H31N3O6S
Molecular Weight489.59 g/mol
Exact Mass489.19
IUPAC NameN-(2,2-diethyl-3,4-dihydrochromen-4-yl)-2-(N-methylsulfonyl-3-nitroanilino)butanamide
SMILESCCC(C(=O)NC1CC(CC)(CC)Oc2ccccc21)N(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O
InChIInChI=1S/C24H31N3O6S/c1-5-21(26(34(4,31)32)17-11-10-12-18(15-17)27(29)30)23(28)25-20-16-24(6-2,7-3)33-22-14-9-8-13-19(20)22/h8-15,20-21H,5-7,16H2,1-4H3,(H,25,28)
InChIKeyCHSIFAJCIWPABX-UHFFFAOYSA-N
XLogP4.34
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.59
LogP ≤ 54.34
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
N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-2-(3-methoxy-N-methylsulfonylanilino)butanamide
CID 133160411
(2R)-2-(3,5-dichloro-N-methylsulfonylanilino)-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]butanamide
CID 125058684
N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-2-(4-fluoro-N-methylsulfonylanilino)butanamide
CID 133161152
(2S)-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-(4-methoxy-N-methylsulfonylanilino)butanamide
CID 100576805
N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-2-(4-methoxy-N-methylsulfonylanilino)butanamide
CID 133202557
(2S)-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)propanamide
CID 125052096
(2S)-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-(3-methyl-N-methylsulfonylanilino)propanamide
CID 125052919
(2R)-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-(2,5-dimethyl-N-methylsulfonylanilino)butanamide
CID 125052495
(2R)-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-(N-methylsulfonylanilino)propanamide
CID 100758794
N-(1-methylpiperidin-4-yl)-2-(N-methylsulfonyl-3-nitroanilino)butanamide
CID 132660781

Frequently Asked Questions

What is the IUPAC name of N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-2-(N-methylsulfonyl-3-nitroanilino)butanamide?
The IUPAC name of N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-2-(N-methylsulfonyl-3-nitroanilino)butanamide (CID 133160364) is N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-2-(N-methylsulfonyl-3-nitroanilino)butanamide.
What is the SMILES notation for N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-2-(N-methylsulfonyl-3-nitroanilino)butanamide?
The canonical SMILES for N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-2-(N-methylsulfonyl-3-nitroanilino)butanamide is CCC(C(=O)NC1CC(CC)(CC)Oc2ccccc21)N(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O.
What is the InChIKey of N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-2-(N-methylsulfonyl-3-nitroanilino)butanamide?
The InChIKey is CHSIFAJCIWPABX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O6S/c1-5-21(26(34(4,31)32)17-11-10-12-18(15-17)27(29)30)23(28)25-20-16-24(6-2,7-3)33-22-14-9-8-13-19(20)22/h8-15,20-21H,5-7,16H2,1-4H3,(H,25,28).
What are the key properties of N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-2-(N-methylsulfonyl-3-nitroanilino)butanamide?
N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-2-(N-methylsulfonyl-3-nitroanilino)butanamide has a molecular weight of 489.59 g/mol, XLogP of 4.34, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-2-(N-methylsulfonyl-3-nitroanilino)butanamide is sourced from PubChem (CID 133160364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).