N-[2-[bis(2-hydroxyethyl)amino]ethyl]-4-iodobenzenesulfonamide

C12H19IN2O4S — CID 3562605

IUPACN-[2-[bis(2-hydroxyethyl)amino]ethyl]-4-iodobenzenesulfonamide
SMILESO=S(=O)(NCCN(CCO)CCO)c1ccc(I)cc1
InChIInChI=1S/C12H19IN2O4S/c13-11-1-3-12(4-2-11)20(18,19)14-5-6-15(7-9-16)8-10-17/h1-4,14,16-17H,5-10H2
InChIKeyVDTYGJVSOAFQFQ-UHFFFAOYSA-N
MW414.27 g/mol
LogP-0.14
Rot. Bonds9

About N-[2-[bis(2-hydroxyethyl)amino]ethyl]-4-iodobenzenesulfonamide

N-[2-[bis(2-hydroxyethyl)amino]ethyl]-4-iodobenzenesulfonamide (PubChem CID 3562605) has the molecular formula C12H19IN2O4S and a molecular weight of 414.27 g/mol. Its IUPAC name is N-[2-[bis(2-hydroxyethyl)amino]ethyl]-4-iodobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[bis(2-hydroxyethyl)amino]ethyl]-4-iodobenzenesulfonamide
PubChem CID3562605
Molecular FormulaC12H19IN2O4S
Molecular Weight414.27 g/mol
Exact Mass414.01
IUPAC NameN-[2-[bis(2-hydroxyethyl)amino]ethyl]-4-iodobenzenesulfonamide
SMILESO=S(=O)(NCCN(CCO)CCO)c1ccc(I)cc1
InChIInChI=1S/C12H19IN2O4S/c13-11-1-3-12(4-2-11)20(18,19)14-5-6-15(7-9-16)8-10-17/h1-4,14,16-17H,5-10H2
InChIKeyVDTYGJVSOAFQFQ-UHFFFAOYSA-N
XLogP-0.14
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.27
LogP ≤ 5-0.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

4-iodo-N-[2-[(4-iodophenyl)sulfonylamino]ethyl]benzenesulfonamide
CID 100820100
4-iodo-N-[2-[methyl(propyl)amino]ethyl]benzenesulfonamide
CID 130349628
N-[2-[2-[bis[2-[(4-methylphenyl)sulfonylamino]ethyl]amino]ethyl-[2-[(4-methylphenyl)sulfonylamino]ethyl]amino]ethyl]-4-methylbenzenesulfonamide;cyclopropane
CID 160936209
4-iodo-N-[2-(propylamino)ethyl]benzenesulfonamide
CID 62663692
4-iodo-N-[2-(propan-2-ylamino)ethyl]benzenesulfonamide
CID 62663707
N-[2-[2-aminoethyl-[2-[bis[2-[bis[2-[(4-methylphenyl)sulfonylamino]ethyl]amino]ethyl]amino]ethyl]amino]ethyl]-4-methylbenzenesulfonamide
CID 88938847
4-[(4-iodophenyl)sulfonylamino]-2-methylbutanoic acid
CID 80540438
N-[2-(dimethylamino)ethyl]-4-(3-hydroxypropyl)benzenesulfonamide
CID 39387794
N-[2-(diethylamino)ethyl]-4-(methylamino)benzenesulfonamide
CID 43332072
4-tert-butyl-N-[2-(diethylamino)ethyl]benzenesulfonamide
CID 8716590
4-[2-hydroxyethyl(propan-2-yl)amino]-N-propylbenzenesulfonamide
CID 61146670
4-iodo-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide
CID 4988896

Frequently Asked Questions

What is the IUPAC name of N-[2-[bis(2-hydroxyethyl)amino]ethyl]-4-iodobenzenesulfonamide?
The IUPAC name of N-[2-[bis(2-hydroxyethyl)amino]ethyl]-4-iodobenzenesulfonamide (CID 3562605) is N-[2-[bis(2-hydroxyethyl)amino]ethyl]-4-iodobenzenesulfonamide.
What is the SMILES notation for N-[2-[bis(2-hydroxyethyl)amino]ethyl]-4-iodobenzenesulfonamide?
The canonical SMILES for N-[2-[bis(2-hydroxyethyl)amino]ethyl]-4-iodobenzenesulfonamide is O=S(=O)(NCCN(CCO)CCO)c1ccc(I)cc1.
What is the InChIKey of N-[2-[bis(2-hydroxyethyl)amino]ethyl]-4-iodobenzenesulfonamide?
The InChIKey is VDTYGJVSOAFQFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19IN2O4S/c13-11-1-3-12(4-2-11)20(18,19)14-5-6-15(7-9-16)8-10-17/h1-4,14,16-17H,5-10H2.
What are the key properties of N-[2-[bis(2-hydroxyethyl)amino]ethyl]-4-iodobenzenesulfonamide?
N-[2-[bis(2-hydroxyethyl)amino]ethyl]-4-iodobenzenesulfonamide has a molecular weight of 414.27 g/mol, XLogP of -0.14, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[bis(2-hydroxyethyl)amino]ethyl]-4-iodobenzenesulfonamide is sourced from PubChem (CID 3562605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).