5-[(cyclopropylamino)methyl]-N-(1,4-dithian-2-ylmethyl)-1H-pyrrole-3-sulfonamide

C13H21N3O2S3 — CID 106078485

IUPAC5-[(cyclopropylamino)methyl]-N-(1,4-dithian-2-ylmethyl)-1H-pyrrole-3-sulfonamide
SMILESO=S(=O)(NCC1CSCCS1)c1c[nH]c(CNC2CC2)c1
InChIInChI=1S/C13H21N3O2S3/c17-21(18,16-7-12-9-19-3-4-20-12)13-5-11(15-8-13)6-14-10-1-2-10/h5,8,10,12,14-16H,1-4,6-7,9H2
InChIKeySMZCMZUCTTVJBB-UHFFFAOYSA-N
MW347.53 g/mol
LogP1.39
Rot. Bonds7

About 5-[(cyclopropylamino)methyl]-N-(1,4-dithian-2-ylmethyl)-1H-pyrrole-3-sulfonamide

5-[(cyclopropylamino)methyl]-N-(1,4-dithian-2-ylmethyl)-1H-pyrrole-3-sulfonamide (PubChem CID 106078485) has the molecular formula C13H21N3O2S3 and a molecular weight of 347.53 g/mol. Its IUPAC name is 5-[(cyclopropylamino)methyl]-N-(1,4-dithian-2-ylmethyl)-1H-pyrrole-3-sulfonamide.

Molecular Properties

Compound Name5-[(cyclopropylamino)methyl]-N-(1,4-dithian-2-ylmethyl)-1H-pyrrole-3-sulfonamide
PubChem CID106078485
Molecular FormulaC13H21N3O2S3
Molecular Weight347.53 g/mol
Exact Mass347.08
IUPAC Name5-[(cyclopropylamino)methyl]-N-(1,4-dithian-2-ylmethyl)-1H-pyrrole-3-sulfonamide
SMILESO=S(=O)(NCC1CSCCS1)c1c[nH]c(CNC2CC2)c1
InChIInChI=1S/C13H21N3O2S3/c17-21(18,16-7-12-9-19-3-4-20-12)13-5-11(15-8-13)6-14-10-1-2-10/h5,8,10,12,14-16H,1-4,6-7,9H2
InChIKeySMZCMZUCTTVJBB-UHFFFAOYSA-N
XLogP1.39
TPSA73.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.53
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(cyclopropylamino)methyl]-N-(oxan-4-ylmethyl)-1H-pyrrole-3-sulfonamide
CID 106063054
5-[(cyclopropylamino)methyl]-N-[(3-methylcyclopentyl)methyl]-1H-pyrrole-3-sulfonamide
CID 106089998
4-[(cyclopropylamino)methyl]-N-(1,4-dithian-2-ylmethyl)-1H-pyrazole-5-sulfonamide
CID 106078345
5-[(cyclopropylamino)methyl]-N-[2-(diethylamino)ethyl]-1H-pyrrole-3-sulfonamide
CID 106035255
5-[(cyclopropylamino)methyl]-N-(3-methoxy-2-methylpropyl)-1H-pyrrole-3-sulfonamide
CID 106050867
5-[(cyclopropylamino)methyl]-N-(2-iodophenyl)-1H-pyrrole-3-sulfonamide
CID 106030303
N-[[(2S)-1,4-dithian-2-yl]methyl]-2,3,5,6-tetramethylbenzenesulfonamide
CID 95975392
N-(cyclobutylmethyl)-5-(methylaminomethyl)-1H-pyrrole-3-sulfonamide
CID 106024324
5-[(propan-2-ylamino)methyl]-N-(thiolan-3-yl)-1H-pyrrole-3-sulfonamide
CID 106086267
N-(1,4-dithian-2-ylmethyl)-1-ethyl-5-(methylaminomethyl)pyrrole-3-sulfonamide
CID 106078480
4-(1,4-dithian-2-ylmethylsulfamoyl)-1-methylpyrrole-2-carboxylic acid
CID 104654759
N-(1,4-dithian-2-ylmethyl)-5-(propylaminomethyl)thiophene-3-sulfonamide
CID 106078382

Frequently Asked Questions

What is the IUPAC name of 5-[(cyclopropylamino)methyl]-N-(1,4-dithian-2-ylmethyl)-1H-pyrrole-3-sulfonamide?
The IUPAC name of 5-[(cyclopropylamino)methyl]-N-(1,4-dithian-2-ylmethyl)-1H-pyrrole-3-sulfonamide (CID 106078485) is 5-[(cyclopropylamino)methyl]-N-(1,4-dithian-2-ylmethyl)-1H-pyrrole-3-sulfonamide.
What is the SMILES notation for 5-[(cyclopropylamino)methyl]-N-(1,4-dithian-2-ylmethyl)-1H-pyrrole-3-sulfonamide?
The canonical SMILES for 5-[(cyclopropylamino)methyl]-N-(1,4-dithian-2-ylmethyl)-1H-pyrrole-3-sulfonamide is O=S(=O)(NCC1CSCCS1)c1c[nH]c(CNC2CC2)c1.
What is the InChIKey of 5-[(cyclopropylamino)methyl]-N-(1,4-dithian-2-ylmethyl)-1H-pyrrole-3-sulfonamide?
The InChIKey is SMZCMZUCTTVJBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2S3/c17-21(18,16-7-12-9-19-3-4-20-12)13-5-11(15-8-13)6-14-10-1-2-10/h5,8,10,12,14-16H,1-4,6-7,9H2.
What are the key properties of 5-[(cyclopropylamino)methyl]-N-(1,4-dithian-2-ylmethyl)-1H-pyrrole-3-sulfonamide?
5-[(cyclopropylamino)methyl]-N-(1,4-dithian-2-ylmethyl)-1H-pyrrole-3-sulfonamide has a molecular weight of 347.53 g/mol, XLogP of 1.39, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(cyclopropylamino)methyl]-N-(1,4-dithian-2-ylmethyl)-1H-pyrrole-3-sulfonamide is sourced from PubChem (CID 106078485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).