(2S)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[(4-phenyloxan-4-yl)methyl]butanamide

C24H31N3O6S — CID 100608692

IUPAC(2S)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[(4-phenyloxan-4-yl)methyl]butanamide
SMILESCC[C@@H](C(=O)NCC1(c2ccccc2)CCOCC1)N(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O
InChIInChI=1S/C24H31N3O6S/c1-4-21(26(34(3,31)32)22-16-20(27(29)30)11-10-18(22)2)23(28)25-17-24(12-14-33-15-13-24)19-8-6-5-7-9-19/h5-11,16,21H,4,12-15,17H2,1-3H3,(H,25,28)/t21-/m0/s1
InChIKeyCDHOMPAZXVOXRV-NRFANRHFSA-N
MW489.59 g/mol
LogP3.31
Rot. Bonds9

About (2S)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[(4-phenyloxan-4-yl)methyl]butanamide

(2S)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[(4-phenyloxan-4-yl)methyl]butanamide (PubChem CID 100608692) has the molecular formula C24H31N3O6S and a molecular weight of 489.59 g/mol. Its IUPAC name is (2S)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[(4-phenyloxan-4-yl)methyl]butanamide.

Molecular Properties

Compound Name(2S)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[(4-phenyloxan-4-yl)methyl]butanamide
PubChem CID100608692
Molecular FormulaC24H31N3O6S
Molecular Weight489.59 g/mol
Exact Mass489.19
IUPAC Name(2S)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[(4-phenyloxan-4-yl)methyl]butanamide
SMILESCC[C@@H](C(=O)NCC1(c2ccccc2)CCOCC1)N(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O
InChIInChI=1S/C24H31N3O6S/c1-4-21(26(34(3,31)32)22-16-20(27(29)30)11-10-18(22)2)23(28)25-17-24(12-14-33-15-13-24)19-8-6-5-7-9-19/h5-11,16,21H,4,12-15,17H2,1-3H3,(H,25,28)/t21-/m0/s1
InChIKeyCDHOMPAZXVOXRV-NRFANRHFSA-N
XLogP3.31
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 ≤ 53.31
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

(2R)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[(4-phenyloxan-4-yl)methyl]propanamide
CID 125049378
2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]butanamide
CID 133190520
(2S)-2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[(4-phenyloxan-4-yl)methyl]butanamide
CID 100745119
N-[(4-fluorophenyl)methyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)butanamide
CID 132667259
N-(3-chlorophenyl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)butanamide
CID 132667812
2-(2,5-dimethyl-N-methylsulfonylanilino)-N-(2-methyl-5-nitrophenyl)butanamide
CID 132666046
2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide
CID 133229003
2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]butanamide
CID 133190375
N-[1-(2,5-dimethylphenyl)ethyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)butanamide
CID 132674254
2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-[(2-methylphenyl)methyl]butanamide
CID 132670506
(2S)-N-[(1S)-1-(4-ethylphenyl)ethyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)butanamide
CID 125048901
2-(2-methyl-N-methylsulfonylanilino)-N-[(4-phenyloxan-4-yl)methyl]acetamide
CID 100507549

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[(4-phenyloxan-4-yl)methyl]butanamide?
The IUPAC name of (2S)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[(4-phenyloxan-4-yl)methyl]butanamide (CID 100608692) is (2S)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[(4-phenyloxan-4-yl)methyl]butanamide.
What is the SMILES notation for (2S)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[(4-phenyloxan-4-yl)methyl]butanamide?
The canonical SMILES for (2S)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[(4-phenyloxan-4-yl)methyl]butanamide is CC[C@@H](C(=O)NCC1(c2ccccc2)CCOCC1)N(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O.
What is the InChIKey of (2S)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[(4-phenyloxan-4-yl)methyl]butanamide?
The InChIKey is CDHOMPAZXVOXRV-NRFANRHFSA-N. The full InChI is InChI=1S/C24H31N3O6S/c1-4-21(26(34(3,31)32)22-16-20(27(29)30)11-10-18(22)2)23(28)25-17-24(12-14-33-15-13-24)19-8-6-5-7-9-19/h5-11,16,21H,4,12-15,17H2,1-3H3,(H,25,28)/t21-/m0/s1.
What are the key properties of (2S)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[(4-phenyloxan-4-yl)methyl]butanamide?
(2S)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[(4-phenyloxan-4-yl)methyl]butanamide has a molecular weight of 489.59 g/mol, XLogP of 3.31, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[(4-phenyloxan-4-yl)methyl]butanamide is sourced from PubChem (CID 100608692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).