N-(2-aminoethyl)-4-chloro-N-(2-hydroxyethyl)-2-nitrobenzenesulfonamide;2,2,2-trifluoroacetic acid

C12H15ClF3N3O7S — CID 171678743

IUPACN-(2-aminoethyl)-4-chloro-N-(2-hydroxyethyl)-2-nitrobenzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESNCCN(CCO)S(=O)(=O)c1ccc(Cl)cc1[N+](=O)[O-].O=C(O)C(F)(F)F
InChIInChI=1S/C10H14ClN3O5S.C2HF3O2/c11-8-1-2-10(9(7-8)14(16)17)20(18,19)13(4-3-12)5-6-15;3-2(4,5)1(6)7/h1-2,7,15H,3-6,12H2;(H,6,7)
InChIKeySRBVZSSFDGUYDW-UHFFFAOYSA-N
MW437.78 g/mol
LogP0.82
Rot. Bonds7

About N-(2-aminoethyl)-4-chloro-N-(2-hydroxyethyl)-2-nitrobenzenesulfonamide;2,2,2-trifluoroacetic acid

N-(2-aminoethyl)-4-chloro-N-(2-hydroxyethyl)-2-nitrobenzenesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 171678743) has the molecular formula C12H15ClF3N3O7S and a molecular weight of 437.78 g/mol. Its IUPAC name is N-(2-aminoethyl)-4-chloro-N-(2-hydroxyethyl)-2-nitrobenzenesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(2-aminoethyl)-4-chloro-N-(2-hydroxyethyl)-2-nitrobenzenesulfonamide;2,2,2-trifluoroacetic acid
PubChem CID171678743
Molecular FormulaC12H15ClF3N3O7S
Molecular Weight437.78 g/mol
Exact Mass437.03
IUPAC NameN-(2-aminoethyl)-4-chloro-N-(2-hydroxyethyl)-2-nitrobenzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESNCCN(CCO)S(=O)(=O)c1ccc(Cl)cc1[N+](=O)[O-].O=C(O)C(F)(F)F
InChIInChI=1S/C10H14ClN3O5S.C2HF3O2/c11-8-1-2-10(9(7-8)14(16)17)20(18,19)13(4-3-12)5-6-15;3-2(4,5)1(6)7/h1-2,7,15H,3-6,12H2;(H,6,7)
InChIKeySRBVZSSFDGUYDW-UHFFFAOYSA-N
XLogP0.82
TPSA164.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.78
LogP ≤ 50.82
H-Bond Donors ≤ 53
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

4-chloro-N-(2-hydroxyethyl)-2-nitro-N-prop-2-enylbenzenesulfonamide
CID 115754668
N-(3-aminopropyl)-N-benzyl-4-chloro-2-nitrobenzenesulfonamide
CID 120664211
N-(3-aminopropyl)-4-chloro-N-methyl-2-nitrobenzenesulfonamide
CID 115319044
2-[2-aminoethyl-(2-nitrophenyl)sulfonylamino]acetic acid
CID 178134973
N,N-dibutyl-5-chloro-2-nitrobenzenesulfonamide
CID 7574217
4-chloro-N-(2-hydroxyethyl)-2-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 107483806
N-ethyl-4-(ethylamino)-N-(2-hydroxyethyl)-2-nitrobenzenesulfonamide
CID 62146185
2-amino-N,N-bis(2-hydroxyethyl)-4-nitrobenzenesulfonamide
CID 62147107
2,5-dichloro-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 107483777
N-[2-[2-aminoethyl-(2-nitrophenyl)sulfonylamino]ethyl]-2-nitrobenzenesulfonamide
CID 87657934
5-amino-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-2-nitrobenzenesulfonamide
CID 107485920
4-chloro-N,N-bis(2-hydroxyethyl)-2-methoxybenzenesulfonamide
CID 61233833

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-4-chloro-N-(2-hydroxyethyl)-2-nitrobenzenesulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(2-aminoethyl)-4-chloro-N-(2-hydroxyethyl)-2-nitrobenzenesulfonamide;2,2,2-trifluoroacetic acid (CID 171678743) is N-(2-aminoethyl)-4-chloro-N-(2-hydroxyethyl)-2-nitrobenzenesulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(2-aminoethyl)-4-chloro-N-(2-hydroxyethyl)-2-nitrobenzenesulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(2-aminoethyl)-4-chloro-N-(2-hydroxyethyl)-2-nitrobenzenesulfonamide;2,2,2-trifluoroacetic acid is NCCN(CCO)S(=O)(=O)c1ccc(Cl)cc1[N+](=O)[O-].O=C(O)C(F)(F)F.
What is the InChIKey of N-(2-aminoethyl)-4-chloro-N-(2-hydroxyethyl)-2-nitrobenzenesulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is SRBVZSSFDGUYDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClN3O5S.C2HF3O2/c11-8-1-2-10(9(7-8)14(16)17)20(18,19)13(4-3-12)5-6-15;3-2(4,5)1(6)7/h1-2,7,15H,3-6,12H2;(H,6,7).
What are the key properties of N-(2-aminoethyl)-4-chloro-N-(2-hydroxyethyl)-2-nitrobenzenesulfonamide;2,2,2-trifluoroacetic acid?
N-(2-aminoethyl)-4-chloro-N-(2-hydroxyethyl)-2-nitrobenzenesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 437.78 g/mol, XLogP of 0.82, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-4-chloro-N-(2-hydroxyethyl)-2-nitrobenzenesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171678743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).