N-[(2R)-butan-2-yl]-1-[3-(thian-4-ylamino)phenyl]methanesulfonamide

C16H26N2O2S2 — CID 97079815

IUPACN-[(2R)-butan-2-yl]-1-[3-(thian-4-ylamino)phenyl]methanesulfonamide
SMILESCC[C@@H](C)NS(=O)(=O)Cc1cccc(NC2CCSCC2)c1
InChIInChI=1S/C16H26N2O2S2/c1-3-13(2)18-22(19,20)12-14-5-4-6-16(11-14)17-15-7-9-21-10-8-15/h4-6,11,13,15,17-18H,3,7-10,12H2,1-2H3/t13-/m1/s1
InChIKeyPWYYGDZYBCHEAR-CYBMUJFWSA-N
MW342.53 g/mol
LogP3.21
Rot. Bonds7

About N-[(2R)-butan-2-yl]-1-[3-(thian-4-ylamino)phenyl]methanesulfonamide

N-[(2R)-butan-2-yl]-1-[3-(thian-4-ylamino)phenyl]methanesulfonamide (PubChem CID 97079815) has the molecular formula C16H26N2O2S2 and a molecular weight of 342.53 g/mol. Its IUPAC name is N-[(2R)-butan-2-yl]-1-[3-(thian-4-ylamino)phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[(2R)-butan-2-yl]-1-[3-(thian-4-ylamino)phenyl]methanesulfonamide
PubChem CID97079815
Molecular FormulaC16H26N2O2S2
Molecular Weight342.53 g/mol
Exact Mass342.14
IUPAC NameN-[(2R)-butan-2-yl]-1-[3-(thian-4-ylamino)phenyl]methanesulfonamide
SMILESCC[C@@H](C)NS(=O)(=O)Cc1cccc(NC2CCSCC2)c1
InChIInChI=1S/C16H26N2O2S2/c1-3-13(2)18-22(19,20)12-14-5-4-6-16(11-14)17-15-7-9-21-10-8-15/h4-6,11,13,15,17-18H,3,7-10,12H2,1-2H3/t13-/m1/s1
InChIKeyPWYYGDZYBCHEAR-CYBMUJFWSA-N
XLogP3.21
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.53
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]methyl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide
CID 89701066
(4-Anilino-1,1-dioxidotetrahydro-3-thienyl)benzylamine
CID 2941432
N-(1,1-dioxido-2,3-dihydro-3-thienyl)-N-(3-methylphenyl)benzenesulfonamide
CID 2949811
N-(1,1-dioxidotetrahydro-3-thienyl)-4-methyl-N-(3-methylphenyl)benzenesulfonamide
CID 3152086
N-[3-(pyrrolidin-2-ylmethyl)phenyl]ethanesulfonamide
CID 11196451
N-[[1-[[2-(dimethylamino)phenyl]methyl]piperidin-2-yl]methyl]methanesulfonamide
CID 71989095
N-Ethyl-N-(beta-methylsulfonamidoethyl)-m-toluidine
CID 168663
N-(2-methylpropyl)-N-[[4-[(1-methylsulfonylpiperidin-4-yl)amino]phenyl]methyl]-1-phenylmethanesulfonamide
CID 71599002
N-[[4-[[(3R,4R)-3-fluoro-1-methylsulfonylpiperidin-4-yl]amino]phenyl]methyl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide
CID 71612548
N-[[4-[[(3S,4R)-3-fluoro-1-methylsulfonylpiperidin-4-yl]amino]phenyl]methyl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide
CID 89659488
N-[[4-[4-(methanesulfonamido)piperidin-1-yl]phenyl]methyl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide
CID 89701244
3-Thiophenamine, tetrahydro-N-(4-methylphenyl)-, 1,1-dioxide
CID 2818402

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-butan-2-yl]-1-[3-(thian-4-ylamino)phenyl]methanesulfonamide?
The IUPAC name of N-[(2R)-butan-2-yl]-1-[3-(thian-4-ylamino)phenyl]methanesulfonamide (CID 97079815) is N-[(2R)-butan-2-yl]-1-[3-(thian-4-ylamino)phenyl]methanesulfonamide.
What is the SMILES notation for N-[(2R)-butan-2-yl]-1-[3-(thian-4-ylamino)phenyl]methanesulfonamide?
The canonical SMILES for N-[(2R)-butan-2-yl]-1-[3-(thian-4-ylamino)phenyl]methanesulfonamide is CC[C@@H](C)NS(=O)(=O)Cc1cccc(NC2CCSCC2)c1.
What is the InChIKey of N-[(2R)-butan-2-yl]-1-[3-(thian-4-ylamino)phenyl]methanesulfonamide?
The InChIKey is PWYYGDZYBCHEAR-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H26N2O2S2/c1-3-13(2)18-22(19,20)12-14-5-4-6-16(11-14)17-15-7-9-21-10-8-15/h4-6,11,13,15,17-18H,3,7-10,12H2,1-2H3/t13-/m1/s1.
What are the key properties of N-[(2R)-butan-2-yl]-1-[3-(thian-4-ylamino)phenyl]methanesulfonamide?
N-[(2R)-butan-2-yl]-1-[3-(thian-4-ylamino)phenyl]methanesulfonamide has a molecular weight of 342.53 g/mol, XLogP of 3.21, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-butan-2-yl]-1-[3-(thian-4-ylamino)phenyl]methanesulfonamide is sourced from PubChem (CID 97079815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).