1-N-propyl-4-pyrrolidin-1-ylsulfonylbenzene-1,2-diamine

C13H21N3O2S — CID 3433369

IUPAC1-N-propyl-4-pyrrolidin-1-ylsulfonylbenzene-1,2-diamine
SMILESCCCNc1ccc(S(=O)(=O)N2CCCC2)cc1N
InChIInChI=1S/C13H21N3O2S/c1-2-7-15-13-6-5-11(10-12(13)14)19(17,18)16-8-3-4-9-16/h5-6,10,15H,2-4,7-9,14H2,1H3
InChIKeyRSRSIIAXIAYIKS-UHFFFAOYSA-N
MW283.40 g/mol
LogP1.88
Rot. Bonds5

About 1-N-propyl-4-pyrrolidin-1-ylsulfonylbenzene-1,2-diamine

1-N-propyl-4-pyrrolidin-1-ylsulfonylbenzene-1,2-diamine (PubChem CID 3433369) has the molecular formula C13H21N3O2S and a molecular weight of 283.40 g/mol. Its IUPAC name is 1-N-propyl-4-pyrrolidin-1-ylsulfonylbenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-propyl-4-pyrrolidin-1-ylsulfonylbenzene-1,2-diamine
PubChem CID3433369
Molecular FormulaC13H21N3O2S
Molecular Weight283.40 g/mol
Exact Mass283.14
IUPAC Name1-N-propyl-4-pyrrolidin-1-ylsulfonylbenzene-1,2-diamine
SMILESCCCNc1ccc(S(=O)(=O)N2CCCC2)cc1N
InChIInChI=1S/C13H21N3O2S/c1-2-7-15-13-6-5-11(10-12(13)14)19(17,18)16-8-3-4-9-16/h5-6,10,15H,2-4,7-9,14H2,1H3
InChIKeyRSRSIIAXIAYIKS-UHFFFAOYSA-N
XLogP1.88
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-chloro-5-pyrrolidin-1-ylsulfonylaniline
CID 2963514
1-N-benzyl-4-(4-methylpiperazin-1-yl)sulfonylbenzene-1,2-diamine
CID 67106571
1-(4-methyl-3-pyrrolidin-1-ylsulfonylphenyl)sulfonylpyrrolidine
CID 646959
N-ethyl-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 3648122
5-(azepan-1-ylsulfonyl)-2-pyrrolidin-1-ylaniline
CID 28796027
4-morpholin-4-ylsulfonyl-1-N-(oxolan-2-ylmethyl)benzene-1,2-diamine
CID 4991638
5-(azepan-1-ylsulfonyl)-2-chloro-N-propylbenzamide
CID 28590823
4-(azepan-1-ylsulfonyl)-N-[2-(4-ethylpiperazin-1-yl)ethyl]-2-nitroaniline
CID 39008788
N-(2-methylpropyl)-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 9281950
4-(4-methylpiperazin-1-yl)sulfonyl-N-propylaniline
CID 62148455
4-(4-methylazepan-1-yl)sulfonyl-N-propylaniline
CID 63626359
2-methyl-5-(1,4-thiazepan-4-ylsulfonyl)aniline
CID 61419001

Frequently Asked Questions

What is the IUPAC name of 1-N-propyl-4-pyrrolidin-1-ylsulfonylbenzene-1,2-diamine?
The IUPAC name of 1-N-propyl-4-pyrrolidin-1-ylsulfonylbenzene-1,2-diamine (CID 3433369) is 1-N-propyl-4-pyrrolidin-1-ylsulfonylbenzene-1,2-diamine.
What is the SMILES notation for 1-N-propyl-4-pyrrolidin-1-ylsulfonylbenzene-1,2-diamine?
The canonical SMILES for 1-N-propyl-4-pyrrolidin-1-ylsulfonylbenzene-1,2-diamine is CCCNc1ccc(S(=O)(=O)N2CCCC2)cc1N.
What is the InChIKey of 1-N-propyl-4-pyrrolidin-1-ylsulfonylbenzene-1,2-diamine?
The InChIKey is RSRSIIAXIAYIKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2S/c1-2-7-15-13-6-5-11(10-12(13)14)19(17,18)16-8-3-4-9-16/h5-6,10,15H,2-4,7-9,14H2,1H3.
What are the key properties of 1-N-propyl-4-pyrrolidin-1-ylsulfonylbenzene-1,2-diamine?
1-N-propyl-4-pyrrolidin-1-ylsulfonylbenzene-1,2-diamine has a molecular weight of 283.40 g/mol, XLogP of 1.88, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-propyl-4-pyrrolidin-1-ylsulfonylbenzene-1,2-diamine is sourced from PubChem (CID 3433369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).