1-(3-chloro-2-pyridinyl)-N-(3-methylsulfonyl-2-nitrophenyl)pyrrolidin-3-amine

C16H17ClN4O4S — CID 133414404

IUPAC1-(3-chloro-2-pyridinyl)-N-(3-methylsulfonyl-2-nitrophenyl)pyrrolidin-3-amine
SMILESCS(=O)(=O)c1cccc(NC2CCN(c3ncccc3Cl)C2)c1[N+](=O)[O-]
InChIInChI=1S/C16H17ClN4O4S/c1-26(24,25)14-6-2-5-13(15(14)21(22)23)19-11-7-9-20(10-11)16-12(17)4-3-8-18-16/h2-6,8,11,19H,7,9-10H2,1H3
InChIKeyPYHJAYASEZHATP-UHFFFAOYSA-N
MW396.86 g/mol
LogP2.74
Rot. Bonds5

About 1-(3-chloro-2-pyridinyl)-N-(3-methylsulfonyl-2-nitrophenyl)pyrrolidin-3-amine

1-(3-chloro-2-pyridinyl)-N-(3-methylsulfonyl-2-nitrophenyl)pyrrolidin-3-amine (PubChem CID 133414404) has the molecular formula C16H17ClN4O4S and a molecular weight of 396.86 g/mol. Its IUPAC name is 1-(3-chloro-2-pyridinyl)-N-(3-methylsulfonyl-2-nitrophenyl)pyrrolidin-3-amine.

Molecular Properties

Compound Name1-(3-chloro-2-pyridinyl)-N-(3-methylsulfonyl-2-nitrophenyl)pyrrolidin-3-amine
PubChem CID133414404
Molecular FormulaC16H17ClN4O4S
Molecular Weight396.86 g/mol
Exact Mass396.07
IUPAC Name1-(3-chloro-2-pyridinyl)-N-(3-methylsulfonyl-2-nitrophenyl)pyrrolidin-3-amine
SMILESCS(=O)(=O)c1cccc(NC2CCN(c3ncccc3Cl)C2)c1[N+](=O)[O-]
InChIInChI=1S/C16H17ClN4O4S/c1-26(24,25)14-6-2-5-13(15(14)21(22)23)19-11-7-9-20(10-11)16-12(17)4-3-8-18-16/h2-6,8,11,19H,7,9-10H2,1H3
InChIKeyPYHJAYASEZHATP-UHFFFAOYSA-N
XLogP2.74
TPSA105.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.86
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

1-(4-bromophenyl)-N-(3-methylsulfonyl-2-nitrophenyl)pyrrolidin-3-amine
CID 133413807
2-[4-(3-methylsulfonyl-2-nitroanilino)piperidin-1-yl]cyclohexan-1-ol
CID 133414492
1-(4-fluoro-2-methylphenyl)-N-(3-methylsulfonyl-2-nitrophenyl)piperidin-3-amine
CID 133414052
methyl 2-chloro-4-[[1-(3-chloro-2-pyridinyl)pyrrolidin-3-yl]amino]-5-nitrobenzoate
CID 133369032
N-(3-chloro-2-nitrophenyl)-1-methylpyrrolidin-3-amine
CID 113458877
N-(3-chloro-2-nitrophenyl)-1-cyclopropylpyrrolidin-3-amine
CID 104835856
(4-methylphenyl)-[4-(3-methylsulfonyl-2-nitroanilino)piperidin-1-yl]methanone
CID 133432584
[4-(3-methylsulfonyl-2-nitroanilino)cyclohexyl]methanol
CID 133414417
N-[(3S)-1-methylsulfonylpiperidin-3-yl]-5-nitroquinolin-6-amine
CID 52505239
1-benzyl-5-methyl-N-(3-methylsulfonyl-2-nitrophenyl)pyrrolidin-3-amine
CID 133414405
N-(3-methylsulfonyl-2-nitrophenyl)piperidin-1-amine
CID 82878658
N-[1-(3-chloro-5-nitro-2-pyridinyl)pyrrolidin-3-yl]methanesulfonamide
CID 133304647

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-pyridinyl)-N-(3-methylsulfonyl-2-nitrophenyl)pyrrolidin-3-amine?
The IUPAC name of 1-(3-chloro-2-pyridinyl)-N-(3-methylsulfonyl-2-nitrophenyl)pyrrolidin-3-amine (CID 133414404) is 1-(3-chloro-2-pyridinyl)-N-(3-methylsulfonyl-2-nitrophenyl)pyrrolidin-3-amine.
What is the SMILES notation for 1-(3-chloro-2-pyridinyl)-N-(3-methylsulfonyl-2-nitrophenyl)pyrrolidin-3-amine?
The canonical SMILES for 1-(3-chloro-2-pyridinyl)-N-(3-methylsulfonyl-2-nitrophenyl)pyrrolidin-3-amine is CS(=O)(=O)c1cccc(NC2CCN(c3ncccc3Cl)C2)c1[N+](=O)[O-].
What is the InChIKey of 1-(3-chloro-2-pyridinyl)-N-(3-methylsulfonyl-2-nitrophenyl)pyrrolidin-3-amine?
The InChIKey is PYHJAYASEZHATP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN4O4S/c1-26(24,25)14-6-2-5-13(15(14)21(22)23)19-11-7-9-20(10-11)16-12(17)4-3-8-18-16/h2-6,8,11,19H,7,9-10H2,1H3.
What are the key properties of 1-(3-chloro-2-pyridinyl)-N-(3-methylsulfonyl-2-nitrophenyl)pyrrolidin-3-amine?
1-(3-chloro-2-pyridinyl)-N-(3-methylsulfonyl-2-nitrophenyl)pyrrolidin-3-amine has a molecular weight of 396.86 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-pyridinyl)-N-(3-methylsulfonyl-2-nitrophenyl)pyrrolidin-3-amine is sourced from PubChem (CID 133414404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).