2-[(propan-2-ylamino)methyl]-N-(thian-3-yl)thiophene-3-sulfonamide

C13H22N2O2S3 — CID 106081448

IUPAC2-[(propan-2-ylamino)methyl]-N-(thian-3-yl)thiophene-3-sulfonamide
SMILESCC(C)NCc1sccc1S(=O)(=O)NC1CCCSC1
InChIInChI=1S/C13H22N2O2S3/c1-10(2)14-8-12-13(5-7-19-12)20(16,17)15-11-4-3-6-18-9-11/h5,7,10-11,14-15H,3-4,6,8-9H2,1-2H3
InChIKeyYTNDAVGWURLRAA-UHFFFAOYSA-N
MW334.53 g/mol
LogP2.42
Rot. Bonds6

About 2-[(propan-2-ylamino)methyl]-N-(thian-3-yl)thiophene-3-sulfonamide

2-[(propan-2-ylamino)methyl]-N-(thian-3-yl)thiophene-3-sulfonamide (PubChem CID 106081448) has the molecular formula C13H22N2O2S3 and a molecular weight of 334.53 g/mol. Its IUPAC name is 2-[(propan-2-ylamino)methyl]-N-(thian-3-yl)thiophene-3-sulfonamide.

Molecular Properties

Compound Name2-[(propan-2-ylamino)methyl]-N-(thian-3-yl)thiophene-3-sulfonamide
PubChem CID106081448
Molecular FormulaC13H22N2O2S3
Molecular Weight334.53 g/mol
Exact Mass334.08
IUPAC Name2-[(propan-2-ylamino)methyl]-N-(thian-3-yl)thiophene-3-sulfonamide
SMILESCC(C)NCc1sccc1S(=O)(=O)NC1CCCSC1
InChIInChI=1S/C13H22N2O2S3/c1-10(2)14-8-12-13(5-7-19-12)20(16,17)15-11-4-3-6-18-9-11/h5,7,10-11,14-15H,3-4,6,8-9H2,1-2H3
InChIKeyYTNDAVGWURLRAA-UHFFFAOYSA-N
XLogP2.42
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.53
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(propan-2-ylamino)methyl]-N-(thian-4-yl)thiophene-3-sulfonamide
CID 106084380
N-(oxan-3-yl)-2-[(propan-2-ylamino)methyl]thiophene-3-sulfonamide
CID 106065252
N-(oxolan-3-yl)-2-[(propan-2-ylamino)methyl]thiophene-3-sulfonamide
CID 106072385
N-(3-methoxycyclopentyl)-2-[(propan-2-ylamino)methyl]thiophene-3-sulfonamide
CID 106093026
N-(2-methylcyclopentyl)-2-[(propan-2-ylamino)methyl]thiophene-3-sulfonamide
CID 106064258
N-(3-methylbutyl)-2-[(propan-2-ylamino)methyl]thiophene-3-sulfonamide
CID 106059096
5-(ethylaminomethyl)-2-fluoro-N-(thian-3-yl)benzenesulfonamide
CID 106081559
5-methyl-4-[(propan-2-ylamino)methyl]-N-(thian-3-yl)-1H-pyrazole-3-sulfonamide
CID 106081527
2-bromo-5-(ethylaminomethyl)-N-(thian-3-yl)benzenesulfonamide
CID 106081365
N-(4-chlorophenyl)-2-[(propan-2-ylamino)methyl]thiophene-3-sulfonamide
CID 106060779
N-(1-methoxybutan-2-yl)-2-[(propan-2-ylamino)methyl]thiophene-3-sulfonamide
CID 106068260
2,4-dibromo-N-(thian-3-yl)benzenesulfonamide
CID 113250007

Frequently Asked Questions

What is the IUPAC name of 2-[(propan-2-ylamino)methyl]-N-(thian-3-yl)thiophene-3-sulfonamide?
The IUPAC name of 2-[(propan-2-ylamino)methyl]-N-(thian-3-yl)thiophene-3-sulfonamide (CID 106081448) is 2-[(propan-2-ylamino)methyl]-N-(thian-3-yl)thiophene-3-sulfonamide.
What is the SMILES notation for 2-[(propan-2-ylamino)methyl]-N-(thian-3-yl)thiophene-3-sulfonamide?
The canonical SMILES for 2-[(propan-2-ylamino)methyl]-N-(thian-3-yl)thiophene-3-sulfonamide is CC(C)NCc1sccc1S(=O)(=O)NC1CCCSC1.
What is the InChIKey of 2-[(propan-2-ylamino)methyl]-N-(thian-3-yl)thiophene-3-sulfonamide?
The InChIKey is YTNDAVGWURLRAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2S3/c1-10(2)14-8-12-13(5-7-19-12)20(16,17)15-11-4-3-6-18-9-11/h5,7,10-11,14-15H,3-4,6,8-9H2,1-2H3.
What are the key properties of 2-[(propan-2-ylamino)methyl]-N-(thian-3-yl)thiophene-3-sulfonamide?
2-[(propan-2-ylamino)methyl]-N-(thian-3-yl)thiophene-3-sulfonamide has a molecular weight of 334.53 g/mol, XLogP of 2.42, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(propan-2-ylamino)methyl]-N-(thian-3-yl)thiophene-3-sulfonamide is sourced from PubChem (CID 106081448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).