N-[3-(2-chloro-4-nitroanilino)propyl]-1-phenylmethanesulfonamide

C16H18ClN3O4S — CID 561067

IUPACN-[3-(2-chloro-4-nitroanilino)propyl]-1-phenylmethanesulfonamide
SMILESO=[N+]([O-])c1ccc(NCCCNS(=O)(=O)Cc2ccccc2)c(Cl)c1
InChIInChI=1S/C16H18ClN3O4S/c17-15-11-14(20(21)22)7-8-16(15)18-9-4-10-19-25(23,24)12-13-5-2-1-3-6-13/h1-3,5-8,11,18-19H,4,9-10,12H2
InChIKeyDLIFQSYLCQFWJH-UHFFFAOYSA-N
MW383.86 g/mol
LogP3.17
Rot. Bonds9

About N-[3-(2-chloro-4-nitroanilino)propyl]-1-phenylmethanesulfonamide

N-[3-(2-chloro-4-nitroanilino)propyl]-1-phenylmethanesulfonamide (PubChem CID 561067) has the molecular formula C16H18ClN3O4S and a molecular weight of 383.86 g/mol. Its IUPAC name is N-[3-(2-chloro-4-nitroanilino)propyl]-1-phenylmethanesulfonamide.

Molecular Properties

Compound NameN-[3-(2-chloro-4-nitroanilino)propyl]-1-phenylmethanesulfonamide
PubChem CID561067
Molecular FormulaC16H18ClN3O4S
Molecular Weight383.86 g/mol
Exact Mass383.07
IUPAC NameN-[3-(2-chloro-4-nitroanilino)propyl]-1-phenylmethanesulfonamide
SMILESO=[N+]([O-])c1ccc(NCCCNS(=O)(=O)Cc2ccccc2)c(Cl)c1
InChIInChI=1S/C16H18ClN3O4S/c17-15-11-14(20(21)22)7-8-16(15)18-9-4-10-19-25(23,24)12-13-5-2-1-3-6-13/h1-3,5-8,11,18-19H,4,9-10,12H2
InChIKeyDLIFQSYLCQFWJH-UHFFFAOYSA-N
XLogP3.17
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.86
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-(2-chloro-4-nitroanilino)ethyl]-1-phenylmethanesulfonamide
CID 2848176
N-[3-(4-chloro-2-nitroanilino)propyl]-1-phenylmethanesulfonamide
CID 2883672
N'-(2-chloro-4-nitrophenyl)-N-(2-phenylethyl)ethane-1,2-diamine
CID 17158001
2-chloro-4-nitro-N-pent-4-ynylaniline
CID 103704363
N'-(2-chloro-4-nitrophenyl)-N-[(4-phenylmethoxyphenyl)methyl]ethane-1,2-diamine;hydrochloride
CID 17292366
N'-(2-chloro-4-nitrophenyl)-1-phenylpropane-1,3-diamine
CID 80505446
2-chloro-4-nitro-N-(2-pyridin-3-ylethyl)aniline
CID 31408601
N'-(2-chloro-4-nitrophenyl)-N-[(2-phenylmethoxyphenyl)methyl]ethane-1,2-diamine
CID 4717643
[4-[2-(2-chloro-4-nitroanilino)ethyl]phenyl]methanol
CID 133455289
N-[3-(2,4-dinitroanilino)propyl]methanesulfonamide
CID 36729413
2-chloro-4-nitro-N-(2-pyridin-2-ylethyl)aniline
CID 9282895
N'-(2-chloro-4-nitrophenyl)-N-(pyridin-3-ylmethyl)ethane-1,2-diamine
CID 4717640

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-chloro-4-nitroanilino)propyl]-1-phenylmethanesulfonamide?
The IUPAC name of N-[3-(2-chloro-4-nitroanilino)propyl]-1-phenylmethanesulfonamide (CID 561067) is N-[3-(2-chloro-4-nitroanilino)propyl]-1-phenylmethanesulfonamide.
What is the SMILES notation for N-[3-(2-chloro-4-nitroanilino)propyl]-1-phenylmethanesulfonamide?
The canonical SMILES for N-[3-(2-chloro-4-nitroanilino)propyl]-1-phenylmethanesulfonamide is O=[N+]([O-])c1ccc(NCCCNS(=O)(=O)Cc2ccccc2)c(Cl)c1.
What is the InChIKey of N-[3-(2-chloro-4-nitroanilino)propyl]-1-phenylmethanesulfonamide?
The InChIKey is DLIFQSYLCQFWJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O4S/c17-15-11-14(20(21)22)7-8-16(15)18-9-4-10-19-25(23,24)12-13-5-2-1-3-6-13/h1-3,5-8,11,18-19H,4,9-10,12H2.
What are the key properties of N-[3-(2-chloro-4-nitroanilino)propyl]-1-phenylmethanesulfonamide?
N-[3-(2-chloro-4-nitroanilino)propyl]-1-phenylmethanesulfonamide has a molecular weight of 383.86 g/mol, XLogP of 3.17, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-chloro-4-nitroanilino)propyl]-1-phenylmethanesulfonamide is sourced from PubChem (CID 561067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).