N-[(4-chlorophenyl)methyl]-N-methyl-2-nitro-4-pyrrolidin-1-ylsulfonylaniline

C18H20ClN3O4S — CID 9182099

IUPACN-[(4-chlorophenyl)methyl]-N-methyl-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
SMILESCN(Cc1ccc(Cl)cc1)c1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H20ClN3O4S/c1-20(13-14-4-6-15(19)7-5-14)17-9-8-16(12-18(17)22(23)24)27(25,26)21-10-2-3-11-21/h4-9,12H,2-3,10-11,13H2,1H3
InChIKeyLYWBGNPOXSKLBD-UHFFFAOYSA-N
MW409.90 g/mol
LogP3.67
Rot. Bonds6

About N-[(4-chlorophenyl)methyl]-N-methyl-2-nitro-4-pyrrolidin-1-ylsulfonylaniline

N-[(4-chlorophenyl)methyl]-N-methyl-2-nitro-4-pyrrolidin-1-ylsulfonylaniline (PubChem CID 9182099) has the molecular formula C18H20ClN3O4S and a molecular weight of 409.90 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-N-methyl-2-nitro-4-pyrrolidin-1-ylsulfonylaniline.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-N-methyl-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
PubChem CID9182099
Molecular FormulaC18H20ClN3O4S
Molecular Weight409.90 g/mol
Exact Mass409.09
IUPAC NameN-[(4-chlorophenyl)methyl]-N-methyl-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
SMILESCN(Cc1ccc(Cl)cc1)c1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H20ClN3O4S/c1-20(13-14-4-6-15(19)7-5-14)17-9-8-16(12-18(17)22(23)24)27(25,26)21-10-2-3-11-21/h4-9,12H,2-3,10-11,13H2,1H3
InChIKeyLYWBGNPOXSKLBD-UHFFFAOYSA-N
XLogP3.67
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.90
LogP ≤ 53.67
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-[(4-fluorophenyl)methyl]-N-methyl-4-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-nitroaniline
CID 9183758
N-methyl-4-(4-methylpiperazin-1-yl)sulfonyl-N-[(4-methylsulfanylphenyl)methyl]-2-nitroaniline
CID 25392043
N-methyl-N-(2-methylprop-2-enyl)-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 133439088
4-(azepan-1-ylsulfonyl)-N-(furan-2-ylmethyl)-N-methyl-2-nitroaniline
CID 18083459
N-methyl-N-[(5-methylfuran-2-yl)methyl]-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 9182354
2-(N-methyl-2-nitro-4-piperidin-1-ylsulfonylanilino)-1-pyrrolidin-1-ylethanone
CID 24525864
N,N-diethyl-2-(N-methyl-2-nitro-4-piperidin-1-ylsulfonylanilino)acetamide
CID 9107911
3-[4-(azepan-1-ylsulfonyl)-N-methyl-2-nitroanilino]-2-methylpropanoic acid
CID 122064969
4-(azepan-1-ylsulfonyl)-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-nitroaniline
CID 133274866
N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-4-morpholin-4-ylsulfonyl-2-nitroaniline
CID 31920923
N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 55393995
4-[(4-chloro-3-fluorophenyl)methyl-methylamino]-3-nitrobenzenesulfonamide
CID 133431124

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-N-methyl-2-nitro-4-pyrrolidin-1-ylsulfonylaniline?
The IUPAC name of N-[(4-chlorophenyl)methyl]-N-methyl-2-nitro-4-pyrrolidin-1-ylsulfonylaniline (CID 9182099) is N-[(4-chlorophenyl)methyl]-N-methyl-2-nitro-4-pyrrolidin-1-ylsulfonylaniline.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-N-methyl-2-nitro-4-pyrrolidin-1-ylsulfonylaniline?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-N-methyl-2-nitro-4-pyrrolidin-1-ylsulfonylaniline is CN(Cc1ccc(Cl)cc1)c1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-].
What is the InChIKey of N-[(4-chlorophenyl)methyl]-N-methyl-2-nitro-4-pyrrolidin-1-ylsulfonylaniline?
The InChIKey is LYWBGNPOXSKLBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O4S/c1-20(13-14-4-6-15(19)7-5-14)17-9-8-16(12-18(17)22(23)24)27(25,26)21-10-2-3-11-21/h4-9,12H,2-3,10-11,13H2,1H3.
What are the key properties of N-[(4-chlorophenyl)methyl]-N-methyl-2-nitro-4-pyrrolidin-1-ylsulfonylaniline?
N-[(4-chlorophenyl)methyl]-N-methyl-2-nitro-4-pyrrolidin-1-ylsulfonylaniline has a molecular weight of 409.90 g/mol, XLogP of 3.67, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-N-methyl-2-nitro-4-pyrrolidin-1-ylsulfonylaniline is sourced from PubChem (CID 9182099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).