N-[[1-(3-methoxyphenyl)cyclopentyl]methyl]-3-methylsulfonyl-4-nitroaniline

C20H24N2O5S — CID 133401643

IUPACN-[[1-(3-methoxyphenyl)cyclopentyl]methyl]-3-methylsulfonyl-4-nitroaniline
SMILESCOc1cccc(C2(CNc3ccc([N+](=O)[O-])c(S(C)(=O)=O)c3)CCCC2)c1
InChIInChI=1S/C20H24N2O5S/c1-27-17-7-5-6-15(12-17)20(10-3-4-11-20)14-21-16-8-9-18(22(23)24)19(13-16)28(2,25)26/h5-9,12-13,21H,3-4,10-11,14H2,1-2H3
InChIKeyNVDVCWXIUMIBTC-UHFFFAOYSA-N
MW404.49 g/mol
LogP3.93
Rot. Bonds7

About N-[[1-(3-methoxyphenyl)cyclopentyl]methyl]-3-methylsulfonyl-4-nitroaniline

N-[[1-(3-methoxyphenyl)cyclopentyl]methyl]-3-methylsulfonyl-4-nitroaniline (PubChem CID 133401643) has the molecular formula C20H24N2O5S and a molecular weight of 404.49 g/mol. Its IUPAC name is N-[[1-(3-methoxyphenyl)cyclopentyl]methyl]-3-methylsulfonyl-4-nitroaniline.

Molecular Properties

Compound NameN-[[1-(3-methoxyphenyl)cyclopentyl]methyl]-3-methylsulfonyl-4-nitroaniline
PubChem CID133401643
Molecular FormulaC20H24N2O5S
Molecular Weight404.49 g/mol
Exact Mass404.14
IUPAC NameN-[[1-(3-methoxyphenyl)cyclopentyl]methyl]-3-methylsulfonyl-4-nitroaniline
SMILESCOc1cccc(C2(CNc3ccc([N+](=O)[O-])c(S(C)(=O)=O)c3)CCCC2)c1
InChIInChI=1S/C20H24N2O5S/c1-27-17-7-5-6-15(12-17)20(10-3-4-11-20)14-21-16-8-9-18(22(23)24)19(13-16)28(2,25)26/h5-9,12-13,21H,3-4,10-11,14H2,1-2H3
InChIKeyNVDVCWXIUMIBTC-UHFFFAOYSA-N
XLogP3.93
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 53.93
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

N-[[1-(2-bromophenyl)cyclopropyl]methyl]-3-methylsulfonyl-4-nitroaniline
CID 133402303
N-[(2-methyloxolan-2-yl)methyl]-3-methylsulfonyl-4-nitroaniline
CID 133412299
N-[[1-(3-methoxyphenyl)cycloheptyl]methyl]-2-methylpropan-2-amine
CID 63511751
3-methylsulfonyl-4-nitro-N-[(3-nitrophenyl)methyl]aniline
CID 133405077
3-amino-4-[[1-(3-methoxyphenyl)cyclopentyl]methylamino]cyclobut-3-ene-1,2-dione
CID 167876645
N-[(2-cyclobutyloxyphenyl)methyl]-3-methylsulfonyl-4-nitroaniline
CID 133402069
N-[2-(3-fluorophenoxy)propyl]-3-methylsulfonyl-4-nitroaniline
CID 133402511
N-[[1-(3-methoxyphenyl)cyclohexyl]methyl]cyclopropanamine
CID 62594616
3-methoxy-N-[(2-nitrophenyl)methyl]aniline
CID 28585602
N-[(3-methoxyphenyl)methyl]-3-methyl-4-nitroaniline
CID 47264174
3-methylsulfonyl-2-nitro-N-[(1-phenylcyclobutyl)methyl]aniline
CID 133393270
N-(2-ethoxyethyl)-3-methylsulfonyl-4-nitroaniline
CID 133400503

Frequently Asked Questions

What is the IUPAC name of N-[[1-(3-methoxyphenyl)cyclopentyl]methyl]-3-methylsulfonyl-4-nitroaniline?
The IUPAC name of N-[[1-(3-methoxyphenyl)cyclopentyl]methyl]-3-methylsulfonyl-4-nitroaniline (CID 133401643) is N-[[1-(3-methoxyphenyl)cyclopentyl]methyl]-3-methylsulfonyl-4-nitroaniline.
What is the SMILES notation for N-[[1-(3-methoxyphenyl)cyclopentyl]methyl]-3-methylsulfonyl-4-nitroaniline?
The canonical SMILES for N-[[1-(3-methoxyphenyl)cyclopentyl]methyl]-3-methylsulfonyl-4-nitroaniline is COc1cccc(C2(CNc3ccc([N+](=O)[O-])c(S(C)(=O)=O)c3)CCCC2)c1.
What is the InChIKey of N-[[1-(3-methoxyphenyl)cyclopentyl]methyl]-3-methylsulfonyl-4-nitroaniline?
The InChIKey is NVDVCWXIUMIBTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O5S/c1-27-17-7-5-6-15(12-17)20(10-3-4-11-20)14-21-16-8-9-18(22(23)24)19(13-16)28(2,25)26/h5-9,12-13,21H,3-4,10-11,14H2,1-2H3.
What are the key properties of N-[[1-(3-methoxyphenyl)cyclopentyl]methyl]-3-methylsulfonyl-4-nitroaniline?
N-[[1-(3-methoxyphenyl)cyclopentyl]methyl]-3-methylsulfonyl-4-nitroaniline has a molecular weight of 404.49 g/mol, XLogP of 3.93, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(3-methoxyphenyl)cyclopentyl]methyl]-3-methylsulfonyl-4-nitroaniline is sourced from PubChem (CID 133401643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).