4-methylsulfonyl-2-nitro-N-[(1-propan-2-ylcyclopropyl)methyl]aniline

C14H20N2O4S — CID 103742861

IUPAC4-methylsulfonyl-2-nitro-N-[(1-propan-2-ylcyclopropyl)methyl]aniline
SMILESCC(C)C1(CNc2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C14H20N2O4S/c1-10(2)14(6-7-14)9-15-12-5-4-11(21(3,19)20)8-13(12)16(17)18/h4-5,8,10,15H,6-7,9H2,1-3H3
InChIKeyIBZRIALGYMKBKJ-UHFFFAOYSA-N
MW312.39 g/mol
LogP2.85
Rot. Bonds6

About 4-methylsulfonyl-2-nitro-N-[(1-propan-2-ylcyclopropyl)methyl]aniline

4-methylsulfonyl-2-nitro-N-[(1-propan-2-ylcyclopropyl)methyl]aniline (PubChem CID 103742861) has the molecular formula C14H20N2O4S and a molecular weight of 312.39 g/mol. Its IUPAC name is 4-methylsulfonyl-2-nitro-N-[(1-propan-2-ylcyclopropyl)methyl]aniline.

Molecular Properties

Compound Name4-methylsulfonyl-2-nitro-N-[(1-propan-2-ylcyclopropyl)methyl]aniline
PubChem CID103742861
Molecular FormulaC14H20N2O4S
Molecular Weight312.39 g/mol
Exact Mass312.11
IUPAC Name4-methylsulfonyl-2-nitro-N-[(1-propan-2-ylcyclopropyl)methyl]aniline
SMILESCC(C)C1(CNc2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C14H20N2O4S/c1-10(2)14(6-7-14)9-15-12-5-4-11(21(3,19)20)8-13(12)16(17)18/h4-5,8,10,15H,6-7,9H2,1-3H3
InChIKeyIBZRIALGYMKBKJ-UHFFFAOYSA-N
XLogP2.85
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N-(1-adamantylmethyl)-4-methylsulfonyl-2-nitroaniline
CID 7410311
N-(2-methylsulfanylpropyl)-4-methylsulfonyl-2-nitroaniline
CID 115756041
3-methyl-1-[(4-methylsulfonyl-2-nitroanilino)methyl]cyclohexan-1-ol
CID 51102010
2-methyl-1-[1-[[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroanilino]methyl]cyclopropyl]propan-1-ol
CID 75444502
2-(4-methylsulfonyl-2-nitroanilino)ethanesulfonamide
CID 43552379
4-methylsulfonyl-2-nitro-N-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]aniline
CID 133286596
N-[(2S)-2-methyl-3-piperidin-1-ylpropyl]-4-methylsulfonyl-2-nitroaniline
CID 51964340
(4-methylsulfonyl-2-nitrophenyl)hydrazine
CID 3986701
N'-(4-methylsulfonyl-2-nitrophenyl)butane-1,4-diamine
CID 60894165
4-methylsulfonyl-2-nitro-N-(oxan-4-ylmethyl)aniline
CID 62351026
(2R)-2-N,2-N-diethyl-4-methyl-1-N-(4-methylsulfonyl-2-nitrophenyl)pentane-1,2-diamine
CID 37096905
2-N,2-N-diethyl-4-methyl-1-N-(4-methylsulfonyl-2-nitrophenyl)pentane-1,2-diamine
CID 46530941

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfonyl-2-nitro-N-[(1-propan-2-ylcyclopropyl)methyl]aniline?
The IUPAC name of 4-methylsulfonyl-2-nitro-N-[(1-propan-2-ylcyclopropyl)methyl]aniline (CID 103742861) is 4-methylsulfonyl-2-nitro-N-[(1-propan-2-ylcyclopropyl)methyl]aniline.
What is the SMILES notation for 4-methylsulfonyl-2-nitro-N-[(1-propan-2-ylcyclopropyl)methyl]aniline?
The canonical SMILES for 4-methylsulfonyl-2-nitro-N-[(1-propan-2-ylcyclopropyl)methyl]aniline is CC(C)C1(CNc2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 4-methylsulfonyl-2-nitro-N-[(1-propan-2-ylcyclopropyl)methyl]aniline?
The InChIKey is IBZRIALGYMKBKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4S/c1-10(2)14(6-7-14)9-15-12-5-4-11(21(3,19)20)8-13(12)16(17)18/h4-5,8,10,15H,6-7,9H2,1-3H3.
What are the key properties of 4-methylsulfonyl-2-nitro-N-[(1-propan-2-ylcyclopropyl)methyl]aniline?
4-methylsulfonyl-2-nitro-N-[(1-propan-2-ylcyclopropyl)methyl]aniline has a molecular weight of 312.39 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfonyl-2-nitro-N-[(1-propan-2-ylcyclopropyl)methyl]aniline is sourced from PubChem (CID 103742861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).