1-N,1-N-dimethyl-4-[(3S)-3-[(pyridin-2-ylamino)methyl]pyrrolidin-1-yl]benzene-1,3-disulfonamide

C18H25N5O4S2 — CID 100671321

IUPAC1-N,1-N-dimethyl-4-[(3S)-3-[(pyridin-2-ylamino)methyl]pyrrolidin-1-yl]benzene-1,3-disulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(N2CC[C@@H](CNc3ccccn3)C2)c(S(N)(=O)=O)c1
InChIInChI=1S/C18H25N5O4S2/c1-22(2)29(26,27)15-6-7-16(17(11-15)28(19,24)25)23-10-8-14(13-23)12-21-18-5-3-4-9-20-18/h3-7,9,11,14H,8,10,12-13H2,1-2H3,(H,20,21)(H2,19,24,25)/t14-/m0/s1
InChIKeyLXQMKRNIMXWCBE-AWEZNQCLSA-N
MW439.56 g/mol
LogP0.92
Rot. Bonds7

About 1-N,1-N-dimethyl-4-[(3S)-3-[(pyridin-2-ylamino)methyl]pyrrolidin-1-yl]benzene-1,3-disulfonamide

1-N,1-N-dimethyl-4-[(3S)-3-[(pyridin-2-ylamino)methyl]pyrrolidin-1-yl]benzene-1,3-disulfonamide (PubChem CID 100671321) has the molecular formula C18H25N5O4S2 and a molecular weight of 439.56 g/mol. Its IUPAC name is 1-N,1-N-dimethyl-4-[(3S)-3-[(pyridin-2-ylamino)methyl]pyrrolidin-1-yl]benzene-1,3-disulfonamide.

Molecular Properties

Compound Name1-N,1-N-dimethyl-4-[(3S)-3-[(pyridin-2-ylamino)methyl]pyrrolidin-1-yl]benzene-1,3-disulfonamide
PubChem CID100671321
Molecular FormulaC18H25N5O4S2
Molecular Weight439.56 g/mol
Exact Mass439.13
IUPAC Name1-N,1-N-dimethyl-4-[(3S)-3-[(pyridin-2-ylamino)methyl]pyrrolidin-1-yl]benzene-1,3-disulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(N2CC[C@@H](CNc3ccccn3)C2)c(S(N)(=O)=O)c1
InChIInChI=1S/C18H25N5O4S2/c1-22(2)29(26,27)15-6-7-16(17(11-15)28(19,24)25)23-10-8-14(13-23)12-21-18-5-3-4-9-20-18/h3-7,9,11,14H,8,10,12-13H2,1-2H3,(H,20,21)(H2,19,24,25)/t14-/m0/s1
InChIKeyLXQMKRNIMXWCBE-AWEZNQCLSA-N
XLogP0.92
TPSA125.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-chloro-2-[3-[(pyridin-2-ylamino)methyl]pyrrolidin-1-yl]benzonitrile
CID 133286080
N-[[1-(3-chloro-4-pyridinyl)pyrrolidin-3-yl]methyl]pyridin-2-amine
CID 122147269
N-[[1-(4-fluoro-5-methoxy-2-nitrophenyl)pyrrolidin-3-yl]methyl]pyridin-2-amine
CID 133360814
4-bromo-2-fluoro-6-[3-[(pyridin-2-ylamino)methyl]pyrrolidin-1-yl]benzamide
CID 133441347
4-amino-3-[3-(hydroxymethyl)pyrrolidin-1-yl]-N,N-dimethylbenzenesulfonamide
CID 115964836
N-[[1-(5,6-dimethyl-1,2,4-triazin-3-yl)pyrrolidin-3-yl]methyl]pyridin-2-amine
CID 86798079
N-[[(3S)-1-(6-ethoxypyrimidin-4-yl)pyrrolidin-3-yl]methyl]pyridin-2-amine
CID 99638683
N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]pyridin-2-amine
CID 61209300
6-(cyclopropylmethylamino)-N,N-dimethylpyridine-3-sulfonamide
CID 113234561
3-amino-4-(3-ethylpiperidin-1-yl)-N,N-dimethylbenzenesulfonamide
CID 43584159
5-[3-[(pyridin-2-ylamino)methyl]pyrrolidin-1-yl]imidazo[1,2-c]pyrimidine-7-carboxylic acid
CID 167929901
2-[3-[(pyridin-2-ylamino)methyl]pyrrolidin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 133280258

Frequently Asked Questions

What is the IUPAC name of 1-N,1-N-dimethyl-4-[(3S)-3-[(pyridin-2-ylamino)methyl]pyrrolidin-1-yl]benzene-1,3-disulfonamide?
The IUPAC name of 1-N,1-N-dimethyl-4-[(3S)-3-[(pyridin-2-ylamino)methyl]pyrrolidin-1-yl]benzene-1,3-disulfonamide (CID 100671321) is 1-N,1-N-dimethyl-4-[(3S)-3-[(pyridin-2-ylamino)methyl]pyrrolidin-1-yl]benzene-1,3-disulfonamide.
What is the SMILES notation for 1-N,1-N-dimethyl-4-[(3S)-3-[(pyridin-2-ylamino)methyl]pyrrolidin-1-yl]benzene-1,3-disulfonamide?
The canonical SMILES for 1-N,1-N-dimethyl-4-[(3S)-3-[(pyridin-2-ylamino)methyl]pyrrolidin-1-yl]benzene-1,3-disulfonamide is CN(C)S(=O)(=O)c1ccc(N2CC[C@@H](CNc3ccccn3)C2)c(S(N)(=O)=O)c1.
What is the InChIKey of 1-N,1-N-dimethyl-4-[(3S)-3-[(pyridin-2-ylamino)methyl]pyrrolidin-1-yl]benzene-1,3-disulfonamide?
The InChIKey is LXQMKRNIMXWCBE-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H25N5O4S2/c1-22(2)29(26,27)15-6-7-16(17(11-15)28(19,24)25)23-10-8-14(13-23)12-21-18-5-3-4-9-20-18/h3-7,9,11,14H,8,10,12-13H2,1-2H3,(H,20,21)(H2,19,24,25)/t14-/m0/s1.
What are the key properties of 1-N,1-N-dimethyl-4-[(3S)-3-[(pyridin-2-ylamino)methyl]pyrrolidin-1-yl]benzene-1,3-disulfonamide?
1-N,1-N-dimethyl-4-[(3S)-3-[(pyridin-2-ylamino)methyl]pyrrolidin-1-yl]benzene-1,3-disulfonamide has a molecular weight of 439.56 g/mol, XLogP of 0.92, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,1-N-dimethyl-4-[(3S)-3-[(pyridin-2-ylamino)methyl]pyrrolidin-1-yl]benzene-1,3-disulfonamide is sourced from PubChem (CID 100671321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).