2-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methylamino]-5-nitrobenzenesulfonamide

C18H21ClN4O4S — CID 133275255

IUPAC2-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methylamino]-5-nitrobenzenesulfonamide
SMILESCc1ccc(Cl)cc1N1CCC(CNc2ccc([N+](=O)[O-])cc2S(N)(=O)=O)C1
InChIInChI=1S/C18H21ClN4O4S/c1-12-2-3-14(19)8-17(12)22-7-6-13(11-22)10-21-16-5-4-15(23(24)25)9-18(16)28(20,26)27/h2-5,8-9,13,21H,6-7,10-11H2,1H3,(H2,20,26,27)
InChIKeyFITDMCCDGCMDFH-UHFFFAOYSA-N
MW424.91 g/mol
LogP3.14
Rot. Bonds6

About 2-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methylamino]-5-nitrobenzenesulfonamide

2-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methylamino]-5-nitrobenzenesulfonamide (PubChem CID 133275255) has the molecular formula C18H21ClN4O4S and a molecular weight of 424.91 g/mol. Its IUPAC name is 2-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methylamino]-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name2-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methylamino]-5-nitrobenzenesulfonamide
PubChem CID133275255
Molecular FormulaC18H21ClN4O4S
Molecular Weight424.91 g/mol
Exact Mass424.10
IUPAC Name2-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methylamino]-5-nitrobenzenesulfonamide
SMILESCc1ccc(Cl)cc1N1CCC(CNc2ccc([N+](=O)[O-])cc2S(N)(=O)=O)C1
InChIInChI=1S/C18H21ClN4O4S/c1-12-2-3-14(19)8-17(12)22-7-6-13(11-22)10-21-16-5-4-15(23(24)25)9-18(16)28(20,26)27/h2-5,8-9,13,21H,6-7,10-11H2,1H3,(H2,20,26,27)
InChIKeyFITDMCCDGCMDFH-UHFFFAOYSA-N
XLogP3.14
TPSA118.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.91
LogP ≤ 53.14
H-Bond Donors ≤ 52
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

N-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-3-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzamide
CID 166387283
[5-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methylamino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone
CID 133275217
6-chloro-4-N-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]pyrimidine-2,4-diamine
CID 133275239
1-amino-N-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]cyclopropane-1-carboxamide
CID 119872997
1-(2-methyl-5-nitrophenyl)piperidin-4-amine
CID 62589225
3-[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]propanoic acid
CID 117002604
2-[(3,5-dimethylpyrazolidin-4-yl)methylamino]-5-nitrobenzenesulfonamide
CID 133306085
2-[2-(4-chlorophenoxy)ethylamino]-5-nitrobenzenesulfonamide
CID 55377873
1-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-2,3-dimethylguanidine;hydroiodide
CID 110927871
2-[1-(2-methyl-4-nitrophenyl)pyrrolidin-3-yl]ethanol
CID 113248015
1-[1-[2-(difluoromethyl)-4-nitrophenyl]pyrrolidin-3-yl]-N-methylmethanamine
CID 63736160
1-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 111345695

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methylamino]-5-nitrobenzenesulfonamide?
The IUPAC name of 2-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methylamino]-5-nitrobenzenesulfonamide (CID 133275255) is 2-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methylamino]-5-nitrobenzenesulfonamide.
What is the SMILES notation for 2-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methylamino]-5-nitrobenzenesulfonamide?
The canonical SMILES for 2-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methylamino]-5-nitrobenzenesulfonamide is Cc1ccc(Cl)cc1N1CCC(CNc2ccc([N+](=O)[O-])cc2S(N)(=O)=O)C1.
What is the InChIKey of 2-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methylamino]-5-nitrobenzenesulfonamide?
The InChIKey is FITDMCCDGCMDFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN4O4S/c1-12-2-3-14(19)8-17(12)22-7-6-13(11-22)10-21-16-5-4-15(23(24)25)9-18(16)28(20,26)27/h2-5,8-9,13,21H,6-7,10-11H2,1H3,(H2,20,26,27).
What are the key properties of 2-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methylamino]-5-nitrobenzenesulfonamide?
2-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methylamino]-5-nitrobenzenesulfonamide has a molecular weight of 424.91 g/mol, XLogP of 3.14, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methylamino]-5-nitrobenzenesulfonamide is sourced from PubChem (CID 133275255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).