4-[(2S)-2-(2-hydroxyethyl)-4-methylpiperazine-1-carbonyl]benzenesulfonamide

C14H21N3O4S — CID 166628741

IUPAC4-[(2S)-2-(2-hydroxyethyl)-4-methylpiperazine-1-carbonyl]benzenesulfonamide
SMILESCN1CCN(C(=O)c2ccc(S(N)(=O)=O)cc2)[C@@H](CCO)C1
InChIInChI=1S/C14H21N3O4S/c1-16-7-8-17(12(10-16)6-9-18)14(19)11-2-4-13(5-3-11)22(15,20)21/h2-5,12,18H,6-10H2,1H3,(H2,15,20,21)/t12-/m0/s1
InChIKeyWGWWHLAPJDJCKS-LBPRGKRZSA-N
MW327.41 g/mol
LogP-0.53
Rot. Bonds4

About 4-[(2S)-2-(2-hydroxyethyl)-4-methylpiperazine-1-carbonyl]benzenesulfonamide

4-[(2S)-2-(2-hydroxyethyl)-4-methylpiperazine-1-carbonyl]benzenesulfonamide (PubChem CID 166628741) has the molecular formula C14H21N3O4S and a molecular weight of 327.41 g/mol. Its IUPAC name is 4-[(2S)-2-(2-hydroxyethyl)-4-methylpiperazine-1-carbonyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[(2S)-2-(2-hydroxyethyl)-4-methylpiperazine-1-carbonyl]benzenesulfonamide
PubChem CID166628741
Molecular FormulaC14H21N3O4S
Molecular Weight327.41 g/mol
Exact Mass327.13
IUPAC Name4-[(2S)-2-(2-hydroxyethyl)-4-methylpiperazine-1-carbonyl]benzenesulfonamide
SMILESCN1CCN(C(=O)c2ccc(S(N)(=O)=O)cc2)[C@@H](CCO)C1
InChIInChI=1S/C14H21N3O4S/c1-16-7-8-17(12(10-16)6-9-18)14(19)11-2-4-13(5-3-11)22(15,20)21/h2-5,12,18H,6-10H2,1H3,(H2,15,20,21)/t12-/m0/s1
InChIKeyWGWWHLAPJDJCKS-LBPRGKRZSA-N
XLogP-0.53
TPSA103.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 5-0.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(4-aminophenyl)-[2-(hydroxymethyl)-4-methylpiperazin-1-yl]methanone
CID 141370484
4-[2-(aminomethyl)-4-methylpiperazine-1-carbonyl]-N-cyclopropylbenzenesulfonamide
CID 167745067
4-[(2R)-2,4-dimethyl-3-oxopiperazine-1-carbonyl]benzenesulfonamide
CID 95198052
4-(3-ethylpyrrolidine-1-carbonyl)benzenesulfonamide
CID 112698154
[2-(aminomethyl)-4-methylpiperazin-1-yl]-[4-(dimethylamino)phenyl]methanone
CID 80504994
4-[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]benzenesulfonamide
CID 70722110
[4-(3-hydroxy-3-methylbutyl)phenyl]-[2-(hydroxymethyl)-4-methylpiperazin-1-yl]methanone
CID 70729164
4-[(3S)-4-acetyl-3-benzylpiperazine-1-carbonyl]benzenesulfonamide
CID 134158397
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(4-ethoxyphenyl)methanone
CID 80504967
3-[1-(4-sulfamoylbenzoyl)piperidin-3-yl]propanoic acid
CID 90649672
(3aR,6aS)-2-(4-sulfamoylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid
CID 141411999
[2-(2-hydroxyethyl)piperidin-1-yl]-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone
CID 110903145

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-(2-hydroxyethyl)-4-methylpiperazine-1-carbonyl]benzenesulfonamide?
The IUPAC name of 4-[(2S)-2-(2-hydroxyethyl)-4-methylpiperazine-1-carbonyl]benzenesulfonamide (CID 166628741) is 4-[(2S)-2-(2-hydroxyethyl)-4-methylpiperazine-1-carbonyl]benzenesulfonamide.
What is the SMILES notation for 4-[(2S)-2-(2-hydroxyethyl)-4-methylpiperazine-1-carbonyl]benzenesulfonamide?
The canonical SMILES for 4-[(2S)-2-(2-hydroxyethyl)-4-methylpiperazine-1-carbonyl]benzenesulfonamide is CN1CCN(C(=O)c2ccc(S(N)(=O)=O)cc2)[C@@H](CCO)C1.
What is the InChIKey of 4-[(2S)-2-(2-hydroxyethyl)-4-methylpiperazine-1-carbonyl]benzenesulfonamide?
The InChIKey is WGWWHLAPJDJCKS-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H21N3O4S/c1-16-7-8-17(12(10-16)6-9-18)14(19)11-2-4-13(5-3-11)22(15,20)21/h2-5,12,18H,6-10H2,1H3,(H2,15,20,21)/t12-/m0/s1.
What are the key properties of 4-[(2S)-2-(2-hydroxyethyl)-4-methylpiperazine-1-carbonyl]benzenesulfonamide?
4-[(2S)-2-(2-hydroxyethyl)-4-methylpiperazine-1-carbonyl]benzenesulfonamide has a molecular weight of 327.41 g/mol, XLogP of -0.53, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-(2-hydroxyethyl)-4-methylpiperazine-1-carbonyl]benzenesulfonamide is sourced from PubChem (CID 166628741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).