N-[(1S)-1-cyclopropylethyl]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline

C15H21N3O4S — CID 9026150

IUPACN-[(1S)-1-cyclopropylethyl]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
SMILESC[C@H](Nc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-])C1CC1
InChIInChI=1S/C15H21N3O4S/c1-11(12-4-5-12)16-14-7-6-13(10-15(14)18(19)20)23(21,22)17-8-2-3-9-17/h6-7,10-12,16H,2-5,8-9H2,1H3/t11-/m0/s1
InChIKeyFYECHAGTZOPONP-NSHDSACASA-N
MW339.42 g/mol
LogP2.59
Rot. Bonds6

About N-[(1S)-1-cyclopropylethyl]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline

N-[(1S)-1-cyclopropylethyl]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline (PubChem CID 9026150) has the molecular formula C15H21N3O4S and a molecular weight of 339.42 g/mol. Its IUPAC name is N-[(1S)-1-cyclopropylethyl]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline.

Molecular Properties

Compound NameN-[(1S)-1-cyclopropylethyl]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
PubChem CID9026150
Molecular FormulaC15H21N3O4S
Molecular Weight339.42 g/mol
Exact Mass339.13
IUPAC NameN-[(1S)-1-cyclopropylethyl]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
SMILESC[C@H](Nc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-])C1CC1
InChIInChI=1S/C15H21N3O4S/c1-11(12-4-5-12)16-14-7-6-13(10-15(14)18(19)20)23(21,22)17-8-2-3-9-17/h6-7,10-12,16H,2-5,8-9H2,1H3/t11-/m0/s1
InChIKeyFYECHAGTZOPONP-NSHDSACASA-N
XLogP2.59
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 52.59
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

4-(azepan-1-ylsulfonyl)-2-nitro-N-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]aniline
CID 25337190
N-[(S)-cyclopropyl(phenyl)methyl]-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 41024306
4-(azepan-1-ylsulfonyl)-N-(1-methylsulfanylpropan-2-yl)-2-nitroaniline
CID 133311861
N-[(1R)-1-(2-chlorophenyl)ethyl]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
CID 9185401
N-[1-(3-fluorophenyl)ethyl]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
CID 4800818
N-(1-cyclobutylethyl)-4-(difluoromethylsulfonyl)-2-nitroaniline
CID 133417893
N-(2-methylpropyl)-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 9281950
(2-nitro-4-piperidin-1-ylsulfonylphenyl)hydrazine
CID 16775038
4-methyl-2-(2-nitro-4-piperidin-1-ylsulfonylanilino)pentanoic acid
CID 122062681
N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 133337287
N-ethyl-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 3648122
N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)acetamide
CID 14226695

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-cyclopropylethyl]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline?
The IUPAC name of N-[(1S)-1-cyclopropylethyl]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline (CID 9026150) is N-[(1S)-1-cyclopropylethyl]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline.
What is the SMILES notation for N-[(1S)-1-cyclopropylethyl]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline?
The canonical SMILES for N-[(1S)-1-cyclopropylethyl]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline is C[C@H](Nc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-])C1CC1.
What is the InChIKey of N-[(1S)-1-cyclopropylethyl]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline?
The InChIKey is FYECHAGTZOPONP-NSHDSACASA-N. The full InChI is InChI=1S/C15H21N3O4S/c1-11(12-4-5-12)16-14-7-6-13(10-15(14)18(19)20)23(21,22)17-8-2-3-9-17/h6-7,10-12,16H,2-5,8-9H2,1H3/t11-/m0/s1.
What are the key properties of N-[(1S)-1-cyclopropylethyl]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline?
N-[(1S)-1-cyclopropylethyl]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline has a molecular weight of 339.42 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-cyclopropylethyl]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline is sourced from PubChem (CID 9026150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).