N-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)cycloheptanamine

C17H25N3O4S — CID 18074906

IUPACN-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)cycloheptanamine
SMILESO=[N+]([O-])c1ccc(NC2CCCCCC2)c(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C17H25N3O4S/c21-20(22)15-9-10-16(18-14-7-3-1-2-4-8-14)17(13-15)25(23,24)19-11-5-6-12-19/h9-10,13-14,18H,1-8,11-12H2
InChIKeyBKHCDAOTMMCGLG-UHFFFAOYSA-N
MW367.47 g/mol
LogP3.51
Rot. Bonds5

About N-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)cycloheptanamine

N-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)cycloheptanamine (PubChem CID 18074906) has the molecular formula C17H25N3O4S and a molecular weight of 367.47 g/mol. Its IUPAC name is N-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)cycloheptanamine.

Molecular Properties

Compound NameN-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)cycloheptanamine
PubChem CID18074906
Molecular FormulaC17H25N3O4S
Molecular Weight367.47 g/mol
Exact Mass367.16
IUPAC NameN-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)cycloheptanamine
SMILESO=[N+]([O-])c1ccc(NC2CCCCCC2)c(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C17H25N3O4S/c21-20(22)15-9-10-16(18-14-7-3-1-2-4-8-14)17(13-15)25(23,24)19-11-5-6-12-19/h9-10,13-14,18H,1-8,11-12H2
InChIKeyBKHCDAOTMMCGLG-UHFFFAOYSA-N
XLogP3.51
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 53.51
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

N-(3-ethylsulfinylcyclohexyl)-4-nitro-2-pyrrolidin-1-ylsulfonylaniline
CID 133338058
2-(cyclooctylamino)-5-nitrobenzenesulfonamide
CID 44586648
N-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)-6-oxaspiro[4.5]decan-9-amine
CID 133377672
N-(4-methylcyclohexyl)-2-morpholin-4-ylsulfonyl-4-nitroaniline
CID 46797878
N-ethyl-4-nitro-2-pyrrolidin-1-ylsulfonylaniline
CID 18074536
2-(azepan-1-ylsulfonyl)-N-(cycloheptylideneamino)-4-nitroaniline
CID 4086650
N-(4-methylphenyl)-4-nitro-2-pyrrolidin-1-ylsulfonylaniline
CID 18095005
N-(2,4-dinitrophenyl)cycloheptanamine
CID 9283016
2,2,6,6-tetramethyl-N-(2-morpholin-4-ylsulfonyl-4-nitrophenyl)piperidin-4-amine
CID 18144600
1-(2-chloro-5-nitrophenyl)sulfonyl-N-methylpiperidin-3-amine
CID 62536392
1-(2-chloro-5-nitrophenyl)sulfonyl-N-cyclopentylpiperidine-4-carboxamide
CID 4798614
N-[(2-methylphenyl)methyl]-4-nitro-2-pyrrolidin-1-ylsulfonylaniline
CID 18190437

Frequently Asked Questions

What is the IUPAC name of N-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)cycloheptanamine?
The IUPAC name of N-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)cycloheptanamine (CID 18074906) is N-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)cycloheptanamine.
What is the SMILES notation for N-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)cycloheptanamine?
The canonical SMILES for N-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)cycloheptanamine is O=[N+]([O-])c1ccc(NC2CCCCCC2)c(S(=O)(=O)N2CCCC2)c1.
What is the InChIKey of N-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)cycloheptanamine?
The InChIKey is BKHCDAOTMMCGLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O4S/c21-20(22)15-9-10-16(18-14-7-3-1-2-4-8-14)17(13-15)25(23,24)19-11-5-6-12-19/h9-10,13-14,18H,1-8,11-12H2.
What are the key properties of N-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)cycloheptanamine?
N-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)cycloheptanamine has a molecular weight of 367.47 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)cycloheptanamine is sourced from PubChem (CID 18074906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).