N-[5-(cyclopropylmethoxy)-2-nitrophenyl]-N-methylmethanesulfonamide

C12H16N2O5S — CID 163387481

IUPACN-[5-(cyclopropylmethoxy)-2-nitrophenyl]-N-methylmethanesulfonamide
SMILESCN(c1cc(OCC2CC2)ccc1[N+](=O)[O-])S(C)(=O)=O
InChIInChI=1S/C12H16N2O5S/c1-13(20(2,17)18)12-7-10(19-8-9-3-4-9)5-6-11(12)14(15)16/h5-7,9H,3-4,8H2,1-2H3
InChIKeyAIMCADYSNPPIST-UHFFFAOYSA-N
MW300.34 g/mol
LogP1.78
Rot. Bonds6

About N-[5-(cyclopropylmethoxy)-2-nitrophenyl]-N-methylmethanesulfonamide

N-[5-(cyclopropylmethoxy)-2-nitrophenyl]-N-methylmethanesulfonamide (PubChem CID 163387481) has the molecular formula C12H16N2O5S and a molecular weight of 300.34 g/mol. Its IUPAC name is N-[5-(cyclopropylmethoxy)-2-nitrophenyl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[5-(cyclopropylmethoxy)-2-nitrophenyl]-N-methylmethanesulfonamide
PubChem CID163387481
Molecular FormulaC12H16N2O5S
Molecular Weight300.34 g/mol
Exact Mass300.08
IUPAC NameN-[5-(cyclopropylmethoxy)-2-nitrophenyl]-N-methylmethanesulfonamide
SMILESCN(c1cc(OCC2CC2)ccc1[N+](=O)[O-])S(C)(=O)=O
InChIInChI=1S/C12H16N2O5S/c1-13(20(2,17)18)12-7-10(19-8-9-3-4-9)5-6-11(12)14(15)16/h5-7,9H,3-4,8H2,1-2H3
InChIKeyAIMCADYSNPPIST-UHFFFAOYSA-N
XLogP1.78
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 51.78
H-Bond Donors ≤ 50
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-[5-(cyclopropylmethoxy)-2-propan-2-ylphenyl]-N-methylmethanesulfonamide
CID 167101171
4-(cyclopropylmethoxy)-2-nitrophenol
CID 170626751
4-(cyclopropylmethoxy)-1-nitro-2-(trifluoromethyl)benzene
CID 22501934
N-(5-bromo-2-nitrophenyl)-N-methylmethanesulfonamide
CID 134507874
2-(cyclopropylmethoxy)-4-methoxy-1-nitrobenzene
CID 140975291
N-methyl-N-(2-nitrophenyl)methanesulfonamide
CID 13314625
N-(cyclopropylmethyl)-N-methyl-4-methylsulfonyl-2-nitroaniline
CID 47282874
3-[(3-methyl-4-nitrophenoxy)methyl]pyrrolidine
CID 56830431
5-methoxy-N,N-dimethyl-2-nitroaniline
CID 19827456
6-(cyclopropanecarbonylamino)-4-[4-(cyclopropylmethoxy)-2-[methyl(methylsulfonyl)amino]anilino]-N-methoxypyridine-3-carboxamide
CID 167101417
tert-butyl (E)-3-[3-[methyl(methylsulfonyl)amino]-4-nitrophenyl]prop-2-enoate
CID 166794224
methyl 3-[4-(cyclopropylmethoxy)phenyl]-5-nitrobenzoate
CID 167814083

Frequently Asked Questions

What is the IUPAC name of N-[5-(cyclopropylmethoxy)-2-nitrophenyl]-N-methylmethanesulfonamide?
The IUPAC name of N-[5-(cyclopropylmethoxy)-2-nitrophenyl]-N-methylmethanesulfonamide (CID 163387481) is N-[5-(cyclopropylmethoxy)-2-nitrophenyl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[5-(cyclopropylmethoxy)-2-nitrophenyl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[5-(cyclopropylmethoxy)-2-nitrophenyl]-N-methylmethanesulfonamide is CN(c1cc(OCC2CC2)ccc1[N+](=O)[O-])S(C)(=O)=O.
What is the InChIKey of N-[5-(cyclopropylmethoxy)-2-nitrophenyl]-N-methylmethanesulfonamide?
The InChIKey is AIMCADYSNPPIST-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O5S/c1-13(20(2,17)18)12-7-10(19-8-9-3-4-9)5-6-11(12)14(15)16/h5-7,9H,3-4,8H2,1-2H3.
What are the key properties of N-[5-(cyclopropylmethoxy)-2-nitrophenyl]-N-methylmethanesulfonamide?
N-[5-(cyclopropylmethoxy)-2-nitrophenyl]-N-methylmethanesulfonamide has a molecular weight of 300.34 g/mol, XLogP of 1.78, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(cyclopropylmethoxy)-2-nitrophenyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 163387481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).