N-[(2S)-butan-2-yl]-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetamide

C14H21N3O6S — CID 124550853

IUPACN-[(2S)-butan-2-yl]-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetamide
SMILESCC[C@H](C)NC(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O
InChIInChI=1S/C14H21N3O6S/c1-5-10(2)15-14(18)9-16(24(4,21)22)12-8-11(17(19)20)6-7-13(12)23-3/h6-8,10H,5,9H2,1-4H3,(H,15,18)/t10-/m0/s1
InChIKeyBFURJNXTEJSUOZ-JTQLQIEISA-N
MW359.40 g/mol
LogP1.28
Rot. Bonds8

About N-[(2S)-butan-2-yl]-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetamide

N-[(2S)-butan-2-yl]-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetamide (PubChem CID 124550853) has the molecular formula C14H21N3O6S and a molecular weight of 359.40 g/mol. Its IUPAC name is N-[(2S)-butan-2-yl]-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetamide.

Molecular Properties

Compound NameN-[(2S)-butan-2-yl]-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetamide
PubChem CID124550853
Molecular FormulaC14H21N3O6S
Molecular Weight359.40 g/mol
Exact Mass359.12
IUPAC NameN-[(2S)-butan-2-yl]-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetamide
SMILESCC[C@H](C)NC(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O
InChIInChI=1S/C14H21N3O6S/c1-5-10(2)15-14(18)9-16(24(4,21)22)12-8-11(17(19)20)6-7-13(12)23-3/h6-8,10H,5,9H2,1-4H3,(H,15,18)/t10-/m0/s1
InChIKeyBFURJNXTEJSUOZ-JTQLQIEISA-N
XLogP1.28
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.40
LogP ≤ 51.28
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

2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-propan-2-ylacetamide
CID 5000921
2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-[(1R)-1-(4-methoxyphenyl)ethyl]acetamide
CID 92686108
N-[1-(2,4-dimethylphenyl)ethyl]-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetamide
CID 43898624
propan-2-yl 2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetate
CID 50893989
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetamide
CID 133165116
(2R)-2-[benzyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 100647356
(2S)-2-[(4-bromophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 125102169
(2R)-N-[(2S)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]propanamide
CID 100571786
2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-[(4-propan-2-yloxyphenyl)methyl]acetamide
CID 46771508
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
CID 125104142
N-[1-(2-methoxyphenyl)ethyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetamide
CID 133265347
2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-(3-methylphenyl)acetamide
CID 1266049

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-butan-2-yl]-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetamide?
The IUPAC name of N-[(2S)-butan-2-yl]-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetamide (CID 124550853) is N-[(2S)-butan-2-yl]-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetamide.
What is the SMILES notation for N-[(2S)-butan-2-yl]-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetamide?
The canonical SMILES for N-[(2S)-butan-2-yl]-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetamide is CC[C@H](C)NC(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O.
What is the InChIKey of N-[(2S)-butan-2-yl]-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetamide?
The InChIKey is BFURJNXTEJSUOZ-JTQLQIEISA-N. The full InChI is InChI=1S/C14H21N3O6S/c1-5-10(2)15-14(18)9-16(24(4,21)22)12-8-11(17(19)20)6-7-13(12)23-3/h6-8,10H,5,9H2,1-4H3,(H,15,18)/t10-/m0/s1.
What are the key properties of N-[(2S)-butan-2-yl]-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetamide?
N-[(2S)-butan-2-yl]-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetamide has a molecular weight of 359.40 g/mol, XLogP of 1.28, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-butan-2-yl]-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetamide is sourced from PubChem (CID 124550853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).