N-[(2R)-3-ethyl-2-pyrrolidin-1-ylpentyl]-4-methylsulfonyl-2-nitroaniline

C18H29N3O4S — CID 25359434

IUPACN-[(2R)-3-ethyl-2-pyrrolidin-1-ylpentyl]-4-methylsulfonyl-2-nitroaniline
SMILESCCC(CC)[C@H](CNc1ccc(S(C)(=O)=O)cc1[N+](=O)[O-])N1CCCC1
InChIInChI=1S/C18H29N3O4S/c1-4-14(5-2)18(20-10-6-7-11-20)13-19-16-9-8-15(26(3,24)25)12-17(16)21(22)23/h8-9,12,14,18-19H,4-7,10-11,13H2,1-3H3/t18-/m0/s1
InChIKeyFIVLSSMMUUMKDC-SFHVURJKSA-N
MW383.51 g/mol
LogP3.31
Rot. Bonds9

About N-[(2R)-3-ethyl-2-pyrrolidin-1-ylpentyl]-4-methylsulfonyl-2-nitroaniline

N-[(2R)-3-ethyl-2-pyrrolidin-1-ylpentyl]-4-methylsulfonyl-2-nitroaniline (PubChem CID 25359434) has the molecular formula C18H29N3O4S and a molecular weight of 383.51 g/mol. Its IUPAC name is N-[(2R)-3-ethyl-2-pyrrolidin-1-ylpentyl]-4-methylsulfonyl-2-nitroaniline.

Molecular Properties

Compound NameN-[(2R)-3-ethyl-2-pyrrolidin-1-ylpentyl]-4-methylsulfonyl-2-nitroaniline
PubChem CID25359434
Molecular FormulaC18H29N3O4S
Molecular Weight383.51 g/mol
Exact Mass383.19
IUPAC NameN-[(2R)-3-ethyl-2-pyrrolidin-1-ylpentyl]-4-methylsulfonyl-2-nitroaniline
SMILESCCC(CC)[C@H](CNc1ccc(S(C)(=O)=O)cc1[N+](=O)[O-])N1CCCC1
InChIInChI=1S/C18H29N3O4S/c1-4-14(5-2)18(20-10-6-7-11-20)13-19-16-9-8-15(26(3,24)25)12-17(16)21(22)23/h8-9,12,14,18-19H,4-7,10-11,13H2,1-3H3/t18-/m0/s1
InChIKeyFIVLSSMMUUMKDC-SFHVURJKSA-N
XLogP3.31
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.51
LogP ≤ 53.31
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

4-[(3-ethyl-2-pyrrolidin-1-ylpentyl)amino]-N-methyl-3-nitrobenzenesulfonamide
CID 42941754
N-[(2S)-2-methyl-3-piperidin-1-ylpropyl]-4-methylsulfonyl-2-nitroaniline
CID 51964340
N-[2-(3-methylpiperidin-1-yl)propyl]-4-methylsulfonyl-2-nitroaniline
CID 60505928
N-(2-methylsulfanylpropyl)-4-methylsulfonyl-2-nitroaniline
CID 115756041
(2S)-2-methyl-1-(4-methylsulfonyl-2-nitroanilino)butan-2-ol
CID 94797049
4-methyl-2-nitro-N-(2-pyrrolidin-1-ylbutyl)aniline
CID 133389235
N-(2-methylpropyl)-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 9281950
(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
N,N-diethyl-3-nitro-4-[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)amino]benzenesulfonamide
CID 55346965
N-ethyl-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 3648122
N-(2-ethylsulfinylethyl)-4-methylsulfonyl-2-nitroaniline
CID 115626931

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-ethyl-2-pyrrolidin-1-ylpentyl]-4-methylsulfonyl-2-nitroaniline?
The IUPAC name of N-[(2R)-3-ethyl-2-pyrrolidin-1-ylpentyl]-4-methylsulfonyl-2-nitroaniline (CID 25359434) is N-[(2R)-3-ethyl-2-pyrrolidin-1-ylpentyl]-4-methylsulfonyl-2-nitroaniline.
What is the SMILES notation for N-[(2R)-3-ethyl-2-pyrrolidin-1-ylpentyl]-4-methylsulfonyl-2-nitroaniline?
The canonical SMILES for N-[(2R)-3-ethyl-2-pyrrolidin-1-ylpentyl]-4-methylsulfonyl-2-nitroaniline is CCC(CC)[C@H](CNc1ccc(S(C)(=O)=O)cc1[N+](=O)[O-])N1CCCC1.
What is the InChIKey of N-[(2R)-3-ethyl-2-pyrrolidin-1-ylpentyl]-4-methylsulfonyl-2-nitroaniline?
The InChIKey is FIVLSSMMUUMKDC-SFHVURJKSA-N. The full InChI is InChI=1S/C18H29N3O4S/c1-4-14(5-2)18(20-10-6-7-11-20)13-19-16-9-8-15(26(3,24)25)12-17(16)21(22)23/h8-9,12,14,18-19H,4-7,10-11,13H2,1-3H3/t18-/m0/s1.
What are the key properties of N-[(2R)-3-ethyl-2-pyrrolidin-1-ylpentyl]-4-methylsulfonyl-2-nitroaniline?
N-[(2R)-3-ethyl-2-pyrrolidin-1-ylpentyl]-4-methylsulfonyl-2-nitroaniline has a molecular weight of 383.51 g/mol, XLogP of 3.31, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-3-ethyl-2-pyrrolidin-1-ylpentyl]-4-methylsulfonyl-2-nitroaniline is sourced from PubChem (CID 25359434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).