N-[(2S)-1-aminopropan-2-yl]-2-pyrrolidin-1-ylsulfonylbenzenesulfonamide

C13H21N3O4S2 — CID 120713101

IUPACN-[(2S)-1-aminopropan-2-yl]-2-pyrrolidin-1-ylsulfonylbenzenesulfonamide
SMILESC[C@@H](CN)NS(=O)(=O)c1ccccc1S(=O)(=O)N1CCCC1
InChIInChI=1S/C13H21N3O4S2/c1-11(10-14)15-21(17,18)12-6-2-3-7-13(12)22(19,20)16-8-4-5-9-16/h2-3,6-7,11,15H,4-5,8-10,14H2,1H3/t11-/m0/s1
InChIKeyANDVUJOOUKIDDT-NSHDSACASA-N
MW347.46 g/mol
LogP0.10
Rot. Bonds6

About N-[(2S)-1-aminopropan-2-yl]-2-pyrrolidin-1-ylsulfonylbenzenesulfonamide

N-[(2S)-1-aminopropan-2-yl]-2-pyrrolidin-1-ylsulfonylbenzenesulfonamide (PubChem CID 120713101) has the molecular formula C13H21N3O4S2 and a molecular weight of 347.46 g/mol. Its IUPAC name is N-[(2S)-1-aminopropan-2-yl]-2-pyrrolidin-1-ylsulfonylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(2S)-1-aminopropan-2-yl]-2-pyrrolidin-1-ylsulfonylbenzenesulfonamide
PubChem CID120713101
Molecular FormulaC13H21N3O4S2
Molecular Weight347.46 g/mol
Exact Mass347.10
IUPAC NameN-[(2S)-1-aminopropan-2-yl]-2-pyrrolidin-1-ylsulfonylbenzenesulfonamide
SMILESC[C@@H](CN)NS(=O)(=O)c1ccccc1S(=O)(=O)N1CCCC1
InChIInChI=1S/C13H21N3O4S2/c1-11(10-14)15-21(17,18)12-6-2-3-7-13(12)22(19,20)16-8-4-5-9-16/h2-3,6-7,11,15H,4-5,8-10,14H2,1H3/t11-/m0/s1
InChIKeyANDVUJOOUKIDDT-NSHDSACASA-N
XLogP0.10
TPSA109.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 50.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-pentan-2-ylbenzenesulfonamide
CID 653062
4-iodo-N-[2-(1-pyrrolidinyl)ethyl]benzenesulfonamide
CID 3869448
N-(1-cyano-3-pyrrolidinyl)benzenesulfonamide
CID 9816412
N-[(3R)-1-cyanopyrrolidin-3-yl]benzenesulfonamide
CID 53324300
N-[(3S)-1-cyanopyrrolidin-3-yl]benzenesulfonamide
CID 53326656
(3S)-1-(phenylsulfonyl)pyrrolidin-3-amine
CID 94075007
N-Butyl-3-(pyrrolidine-1-sulfonyl)-benzenesulfonamide
CID 645283
N-Cyclopropyl-3-(pyrrolidine-1-sulfonyl)-benzenesulfonamide
CID 647250
N-Cyclopropylmethyl-3-(pyrrolidine-1-sulfonyl)-benzenesulfonamide
CID 652432
N-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)benzenesulfonamide;hydrochloride
CID 16238666
4-(Pyrrolidin-1-ylsulfonyl)benzenesulfonamide
CID 788064
N-Cyclohexyl-N-methyl-4-(pyrrolidine-1-sulfonyl)-benzenesulfonamide
CID 649136

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-aminopropan-2-yl]-2-pyrrolidin-1-ylsulfonylbenzenesulfonamide?
The IUPAC name of N-[(2S)-1-aminopropan-2-yl]-2-pyrrolidin-1-ylsulfonylbenzenesulfonamide (CID 120713101) is N-[(2S)-1-aminopropan-2-yl]-2-pyrrolidin-1-ylsulfonylbenzenesulfonamide.
What is the SMILES notation for N-[(2S)-1-aminopropan-2-yl]-2-pyrrolidin-1-ylsulfonylbenzenesulfonamide?
The canonical SMILES for N-[(2S)-1-aminopropan-2-yl]-2-pyrrolidin-1-ylsulfonylbenzenesulfonamide is C[C@@H](CN)NS(=O)(=O)c1ccccc1S(=O)(=O)N1CCCC1.
What is the InChIKey of N-[(2S)-1-aminopropan-2-yl]-2-pyrrolidin-1-ylsulfonylbenzenesulfonamide?
The InChIKey is ANDVUJOOUKIDDT-NSHDSACASA-N. The full InChI is InChI=1S/C13H21N3O4S2/c1-11(10-14)15-21(17,18)12-6-2-3-7-13(12)22(19,20)16-8-4-5-9-16/h2-3,6-7,11,15H,4-5,8-10,14H2,1H3/t11-/m0/s1.
What are the key properties of N-[(2S)-1-aminopropan-2-yl]-2-pyrrolidin-1-ylsulfonylbenzenesulfonamide?
N-[(2S)-1-aminopropan-2-yl]-2-pyrrolidin-1-ylsulfonylbenzenesulfonamide has a molecular weight of 347.46 g/mol, XLogP of 0.10, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-aminopropan-2-yl]-2-pyrrolidin-1-ylsulfonylbenzenesulfonamide is sourced from PubChem (CID 120713101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).