3-amino-4-[(2R,5S)-2,5-dimethylpiperazin-1-yl]-N-(2-methoxyphenyl)benzenesulfonamide

C19H26N4O3S — CID 68713961

IUPAC3-amino-4-[(2R,5S)-2,5-dimethylpiperazin-1-yl]-N-(2-methoxyphenyl)benzenesulfonamide
SMILESCOc1ccccc1NS(=O)(=O)c1ccc(N2C[C@H](C)NC[C@H]2C)c(N)c1
InChIInChI=1S/C19H26N4O3S/c1-13-12-23(14(2)11-21-13)18-9-8-15(10-16(18)20)27(24,25)22-17-6-4-5-7-19(17)26-3/h4-10,13-14,21-22H,11-12,20H2,1-3H3/t13-,14+/m0/s1
InChIKeyQMQHTEFAOWLPQN-UONOGXRCSA-N
MW390.51 g/mol
LogP2.26
Rot. Bonds5

About 3-amino-4-[(2R,5S)-2,5-dimethylpiperazin-1-yl]-N-(2-methoxyphenyl)benzenesulfonamide

3-amino-4-[(2R,5S)-2,5-dimethylpiperazin-1-yl]-N-(2-methoxyphenyl)benzenesulfonamide (PubChem CID 68713961) has the molecular formula C19H26N4O3S and a molecular weight of 390.51 g/mol. Its IUPAC name is 3-amino-4-[(2R,5S)-2,5-dimethylpiperazin-1-yl]-N-(2-methoxyphenyl)benzenesulfonamide.

Molecular Properties

Compound Name3-amino-4-[(2R,5S)-2,5-dimethylpiperazin-1-yl]-N-(2-methoxyphenyl)benzenesulfonamide
PubChem CID68713961
Molecular FormulaC19H26N4O3S
Molecular Weight390.51 g/mol
Exact Mass390.17
IUPAC Name3-amino-4-[(2R,5S)-2,5-dimethylpiperazin-1-yl]-N-(2-methoxyphenyl)benzenesulfonamide
SMILESCOc1ccccc1NS(=O)(=O)c1ccc(N2C[C@H](C)NC[C@H]2C)c(N)c1
InChIInChI=1S/C19H26N4O3S/c1-13-12-23(14(2)11-21-13)18-9-8-15(10-16(18)20)27(24,25)22-17-6-4-5-7-19(17)26-3/h4-10,13-14,21-22H,11-12,20H2,1-3H3/t13-,14+/m0/s1
InChIKeyQMQHTEFAOWLPQN-UONOGXRCSA-N
XLogP2.26
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-(2-methoxyphenyl)-4-piperazin-1-ylbenzenesulfonamide;hydrochloride
CID 22272475
4-amino-3-methoxy-N-(2-methoxyphenyl)benzenesulfonamide
CID 2330520
3-amino-4-(1,4-diazepin-1-yl)-N-(2-methoxyphenyl)benzenesulfonamide
CID 141060968
4-amino-3-fluoro-N-(2-methoxyphenyl)benzenesulfonamide
CID 82843777
N-(2-methoxyphenyl)-4-(3-methylpiperazine-1-carbonyl)benzenesulfonamide
CID 119580119
2,4-dibromo-N-[5-[(2R,5R)-2,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]benzenesulfonamide
CID 69385691
3-amino-4-methoxy-N-(2-methylphenyl)benzenesulfonamide
CID 28544416
N-(2-methoxyphenyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 16836899
3-amino-4-fluoro-N-(2-methoxyphenyl)-5-methylbenzenesulfonamide
CID 115421139
3-chloro-4-methoxy-N-(2-methoxyphenyl)benzenesulfonamide
CID 961849
3-iodo-4-methoxy-N-(2-methoxyphenyl)benzenesulfonamide
CID 1289218
N-(2-methoxyphenyl)-4-methyl-3-oxo-1,4-benzoxazine-6-sulfonamide
CID 110759012

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[(2R,5S)-2,5-dimethylpiperazin-1-yl]-N-(2-methoxyphenyl)benzenesulfonamide?
The IUPAC name of 3-amino-4-[(2R,5S)-2,5-dimethylpiperazin-1-yl]-N-(2-methoxyphenyl)benzenesulfonamide (CID 68713961) is 3-amino-4-[(2R,5S)-2,5-dimethylpiperazin-1-yl]-N-(2-methoxyphenyl)benzenesulfonamide.
What is the SMILES notation for 3-amino-4-[(2R,5S)-2,5-dimethylpiperazin-1-yl]-N-(2-methoxyphenyl)benzenesulfonamide?
The canonical SMILES for 3-amino-4-[(2R,5S)-2,5-dimethylpiperazin-1-yl]-N-(2-methoxyphenyl)benzenesulfonamide is COc1ccccc1NS(=O)(=O)c1ccc(N2C[C@H](C)NC[C@H]2C)c(N)c1.
What is the InChIKey of 3-amino-4-[(2R,5S)-2,5-dimethylpiperazin-1-yl]-N-(2-methoxyphenyl)benzenesulfonamide?
The InChIKey is QMQHTEFAOWLPQN-UONOGXRCSA-N. The full InChI is InChI=1S/C19H26N4O3S/c1-13-12-23(14(2)11-21-13)18-9-8-15(10-16(18)20)27(24,25)22-17-6-4-5-7-19(17)26-3/h4-10,13-14,21-22H,11-12,20H2,1-3H3/t13-,14+/m0/s1.
What are the key properties of 3-amino-4-[(2R,5S)-2,5-dimethylpiperazin-1-yl]-N-(2-methoxyphenyl)benzenesulfonamide?
3-amino-4-[(2R,5S)-2,5-dimethylpiperazin-1-yl]-N-(2-methoxyphenyl)benzenesulfonamide has a molecular weight of 390.51 g/mol, XLogP of 2.26, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[(2R,5S)-2,5-dimethylpiperazin-1-yl]-N-(2-methoxyphenyl)benzenesulfonamide is sourced from PubChem (CID 68713961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).