3-amino-N-[3-[(2R)-3-amino-2-methylpropyl]-2-hydroxyphenyl]-2-(2-methylpropyl)benzenesulfonamide

C20H29N3O3S — CID 70097266

IUPAC3-amino-N-[3-[(2R)-3-amino-2-methylpropyl]-2-hydroxyphenyl]-2-(2-methylpropyl)benzenesulfonamide
SMILESCC(C)Cc1c(N)cccc1S(=O)(=O)Nc1cccc(C[C@@H](C)CN)c1O
InChIInChI=1S/C20H29N3O3S/c1-13(2)10-16-17(22)7-5-9-19(16)27(25,26)23-18-8-4-6-15(20(18)24)11-14(3)12-21/h4-9,13-14,23-24H,10-12,21-22H2,1-3H3/t14-/m1/s1
InChIKeyBZLDNMACHNDLAJ-CQSZACIVSA-N
MW391.54 g/mol
LogP3.11
Rot. Bonds8

About 3-amino-N-[3-[(2R)-3-amino-2-methylpropyl]-2-hydroxyphenyl]-2-(2-methylpropyl)benzenesulfonamide

3-amino-N-[3-[(2R)-3-amino-2-methylpropyl]-2-hydroxyphenyl]-2-(2-methylpropyl)benzenesulfonamide (PubChem CID 70097266) has the molecular formula C20H29N3O3S and a molecular weight of 391.54 g/mol. Its IUPAC name is 3-amino-N-[3-[(2R)-3-amino-2-methylpropyl]-2-hydroxyphenyl]-2-(2-methylpropyl)benzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-[3-[(2R)-3-amino-2-methylpropyl]-2-hydroxyphenyl]-2-(2-methylpropyl)benzenesulfonamide
PubChem CID70097266
Molecular FormulaC20H29N3O3S
Molecular Weight391.54 g/mol
Exact Mass391.19
IUPAC Name3-amino-N-[3-[(2R)-3-amino-2-methylpropyl]-2-hydroxyphenyl]-2-(2-methylpropyl)benzenesulfonamide
SMILESCC(C)Cc1c(N)cccc1S(=O)(=O)Nc1cccc(C[C@@H](C)CN)c1O
InChIInChI=1S/C20H29N3O3S/c1-13(2)10-16-17(22)7-5-9-19(16)27(25,26)23-18-8-4-6-15(20(18)24)11-14(3)12-21/h4-9,13-14,23-24H,10-12,21-22H2,1-3H3/t14-/m1/s1
InChIKeyBZLDNMACHNDLAJ-CQSZACIVSA-N
XLogP3.11
TPSA118.44 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.54
LogP ≤ 53.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[3-[(2R)-3-amino-2-methylpropyl]-2-hydroxyphenyl]-2-(2-methylpropyl)benzenesulfonamide?
The IUPAC name of 3-amino-N-[3-[(2R)-3-amino-2-methylpropyl]-2-hydroxyphenyl]-2-(2-methylpropyl)benzenesulfonamide (CID 70097266) is 3-amino-N-[3-[(2R)-3-amino-2-methylpropyl]-2-hydroxyphenyl]-2-(2-methylpropyl)benzenesulfonamide.
What is the SMILES notation for 3-amino-N-[3-[(2R)-3-amino-2-methylpropyl]-2-hydroxyphenyl]-2-(2-methylpropyl)benzenesulfonamide?
The canonical SMILES for 3-amino-N-[3-[(2R)-3-amino-2-methylpropyl]-2-hydroxyphenyl]-2-(2-methylpropyl)benzenesulfonamide is CC(C)Cc1c(N)cccc1S(=O)(=O)Nc1cccc(C[C@@H](C)CN)c1O.
What is the InChIKey of 3-amino-N-[3-[(2R)-3-amino-2-methylpropyl]-2-hydroxyphenyl]-2-(2-methylpropyl)benzenesulfonamide?
The InChIKey is BZLDNMACHNDLAJ-CQSZACIVSA-N. The full InChI is InChI=1S/C20H29N3O3S/c1-13(2)10-16-17(22)7-5-9-19(16)27(25,26)23-18-8-4-6-15(20(18)24)11-14(3)12-21/h4-9,13-14,23-24H,10-12,21-22H2,1-3H3/t14-/m1/s1.
What are the key properties of 3-amino-N-[3-[(2R)-3-amino-2-methylpropyl]-2-hydroxyphenyl]-2-(2-methylpropyl)benzenesulfonamide?
3-amino-N-[3-[(2R)-3-amino-2-methylpropyl]-2-hydroxyphenyl]-2-(2-methylpropyl)benzenesulfonamide has a molecular weight of 391.54 g/mol, XLogP of 3.11, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[3-[(2R)-3-amino-2-methylpropyl]-2-hydroxyphenyl]-2-(2-methylpropyl)benzenesulfonamide is sourced from PubChem (CID 70097266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).