4-N-[(2S)-3-methylbutan-2-yl]-1-N-pyridin-4-ylbenzene-1,4-disulfonamide

C16H21N3O4S2 — CID 97309370

IUPAC4-N-[(2S)-3-methylbutan-2-yl]-1-N-pyridin-4-ylbenzene-1,4-disulfonamide
SMILESCC(C)[C@H](C)NS(=O)(=O)c1ccc(S(=O)(=O)Nc2ccncc2)cc1
InChIInChI=1S/C16H21N3O4S2/c1-12(2)13(3)18-24(20,21)15-4-6-16(7-5-15)25(22,23)19-14-8-10-17-11-9-14/h4-13,18H,1-3H3,(H,17,19)/t13-/m0/s1
InChIKeyDCRPBTVZDACYOM-ZDUSSCGKSA-N
MW383.50 g/mol
LogP2.21
Rot. Bonds7

About 4-N-[(2S)-3-methylbutan-2-yl]-1-N-pyridin-4-ylbenzene-1,4-disulfonamide

4-N-[(2S)-3-methylbutan-2-yl]-1-N-pyridin-4-ylbenzene-1,4-disulfonamide (PubChem CID 97309370) has the molecular formula C16H21N3O4S2 and a molecular weight of 383.50 g/mol. Its IUPAC name is 4-N-[(2S)-3-methylbutan-2-yl]-1-N-pyridin-4-ylbenzene-1,4-disulfonamide.

Molecular Properties

Compound Name4-N-[(2S)-3-methylbutan-2-yl]-1-N-pyridin-4-ylbenzene-1,4-disulfonamide
PubChem CID97309370
Molecular FormulaC16H21N3O4S2
Molecular Weight383.50 g/mol
Exact Mass383.10
IUPAC Name4-N-[(2S)-3-methylbutan-2-yl]-1-N-pyridin-4-ylbenzene-1,4-disulfonamide
SMILESCC(C)[C@H](C)NS(=O)(=O)c1ccc(S(=O)(=O)Nc2ccncc2)cc1
InChIInChI=1S/C16H21N3O4S2/c1-12(2)13(3)18-24(20,21)15-4-6-16(7-5-15)25(22,23)19-14-8-10-17-11-9-14/h4-13,18H,1-3H3,(H,17,19)/t13-/m0/s1
InChIKeyDCRPBTVZDACYOM-ZDUSSCGKSA-N
XLogP2.21
TPSA105.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.50
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-N-[(2S)-3-methylbutan-2-yl]-1-N-pyridin-4-ylbenzene-1,4-disulfonamide with MolForge

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Related Compounds

4-(3-methylbutan-2-ylsulfamoyl)benzenesulfonyl chloride
CID 43131428
4-hydrazinyl-N-(3-methylbutan-2-yl)benzenesulfonamide
CID 43455143
4-tert-butyl-N-(3-methylbutan-2-yl)benzenesulfonamide
CID 42999390
4-(ethylamino)-N-(3-methylbutan-2-yl)benzenesulfonamide
CID 62143037
4-[1-(methylamino)ethyl]-N-(3-methylbutan-2-yl)benzenesulfonamide
CID 43507020
4-(3-methylbutan-2-ylsulfamoyl)benzoic acid
CID 21307132
4-(methylaminomethyl)-N-(3-methylbutan-2-yl)benzenesulfonamide
CID 60823404
4-(propylaminomethyl)-N-pyridin-4-ylbenzenesulfonamide
CID 60821742
N-(6-methylheptan-2-yl)-4-(pyridin-4-ylsulfamoyl)benzamide
CID 46546290
4-(pyridin-4-ylsulfamoyl)-N-[1-(4-sulfamoylphenyl)ethyl]benzamide
CID 55616707
3-N-(3-methylbutan-2-yl)-1-N-pyridin-2-ylbenzene-1,3-disulfonamide
CID 86817072
1-[4-(3-methylbutan-2-ylsulfamoyl)phenyl]cyclopropane-1-carboxylic acid
CID 115914226

Frequently Asked Questions

What is the IUPAC name of 4-N-[(2S)-3-methylbutan-2-yl]-1-N-pyridin-4-ylbenzene-1,4-disulfonamide?
The IUPAC name of 4-N-[(2S)-3-methylbutan-2-yl]-1-N-pyridin-4-ylbenzene-1,4-disulfonamide (CID 97309370) is 4-N-[(2S)-3-methylbutan-2-yl]-1-N-pyridin-4-ylbenzene-1,4-disulfonamide.
What is the SMILES notation for 4-N-[(2S)-3-methylbutan-2-yl]-1-N-pyridin-4-ylbenzene-1,4-disulfonamide?
The canonical SMILES for 4-N-[(2S)-3-methylbutan-2-yl]-1-N-pyridin-4-ylbenzene-1,4-disulfonamide is CC(C)[C@H](C)NS(=O)(=O)c1ccc(S(=O)(=O)Nc2ccncc2)cc1.
What is the InChIKey of 4-N-[(2S)-3-methylbutan-2-yl]-1-N-pyridin-4-ylbenzene-1,4-disulfonamide?
The InChIKey is DCRPBTVZDACYOM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H21N3O4S2/c1-12(2)13(3)18-24(20,21)15-4-6-16(7-5-15)25(22,23)19-14-8-10-17-11-9-14/h4-13,18H,1-3H3,(H,17,19)/t13-/m0/s1.
What are the key properties of 4-N-[(2S)-3-methylbutan-2-yl]-1-N-pyridin-4-ylbenzene-1,4-disulfonamide?
4-N-[(2S)-3-methylbutan-2-yl]-1-N-pyridin-4-ylbenzene-1,4-disulfonamide has a molecular weight of 383.50 g/mol, XLogP of 2.21, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(2S)-3-methylbutan-2-yl]-1-N-pyridin-4-ylbenzene-1,4-disulfonamide is sourced from PubChem (CID 97309370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).