4-[(3R,4S)-4-(aminomethyl)-3-fluoropiperidin-1-yl]-1-N-[(2R)-1-aminopropan-2-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide

C16H26FN9O4S2 — CID 155105340

IUPAC4-[(3R,4S)-4-(aminomethyl)-3-fluoropiperidin-1-yl]-1-N-[(2R)-1-aminopropan-2-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
SMILESC[C@H](CN)NS(=O)(=O)c1ccc(N2CC[C@@H](CN)[C@@H](F)C2)c(-c2nn[nH]n2)c1S(N)(=O)=O
InChIInChI=1S/C16H26FN9O4S2/c1-9(6-18)23-32(29,30)13-3-2-12(26-5-4-10(7-19)11(17)8-26)14(15(13)31(20,27)28)16-21-24-25-22-16/h2-3,9-11,23H,4-8,18-19H2,1H3,(H2,20,27,28)(H,21,22,24,25)/t9-,10+,11+/m1/s1
InChIKeyODGLPRDZERDAQX-VWYCJHECSA-N
MW491.58 g/mol
LogP-1.74
Rot. Bonds8

About 4-[(3R,4S)-4-(aminomethyl)-3-fluoropiperidin-1-yl]-1-N-[(2R)-1-aminopropan-2-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide

4-[(3R,4S)-4-(aminomethyl)-3-fluoropiperidin-1-yl]-1-N-[(2R)-1-aminopropan-2-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide (PubChem CID 155105340) has the molecular formula C16H26FN9O4S2 and a molecular weight of 491.58 g/mol. Its IUPAC name is 4-[(3R,4S)-4-(aminomethyl)-3-fluoropiperidin-1-yl]-1-N-[(2R)-1-aminopropan-2-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide.

Molecular Properties

Compound Name4-[(3R,4S)-4-(aminomethyl)-3-fluoropiperidin-1-yl]-1-N-[(2R)-1-aminopropan-2-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
PubChem CID155105340
Molecular FormulaC16H26FN9O4S2
Molecular Weight491.58 g/mol
Exact Mass491.15
IUPAC Name4-[(3R,4S)-4-(aminomethyl)-3-fluoropiperidin-1-yl]-1-N-[(2R)-1-aminopropan-2-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
SMILESC[C@H](CN)NS(=O)(=O)c1ccc(N2CC[C@@H](CN)[C@@H](F)C2)c(-c2nn[nH]n2)c1S(N)(=O)=O
InChIInChI=1S/C16H26FN9O4S2/c1-9(6-18)23-32(29,30)13-3-2-12(26-5-4-10(7-19)11(17)8-26)14(15(13)31(20,27)28)16-21-24-25-22-16/h2-3,9-11,23H,4-8,18-19H2,1H3,(H2,20,27,28)(H,21,22,24,25)/t9-,10+,11+/m1/s1
InChIKeyODGLPRDZERDAQX-VWYCJHECSA-N
XLogP-1.74
TPSA216.07 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.58
LogP ≤ 5-1.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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Related Compounds

4-[4-(2-aminoethyl)piperidin-1-yl]-1-N-(1-aminopropan-2-yl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 137424906
6-(azetidin-3-ylsulfonyl)-3-[(3S,4R)-3-fluoro-4-(hydroxymethyl)piperidin-1-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide
CID 137437544
4-[4-(2-aminoethyl)piperidin-1-yl]-1-N-[(2R)-1-amino-3-hydroxypropan-2-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 155089344
4-[4-(1-aminoethyl)piperidin-1-yl]-1-N-[(2R)-3-amino-2-hydroxypropyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 155089608
1-N-[(2R)-3-amino-2-hydroxypropyl]-4-(4-imidazol-1-ylpiperidin-1-yl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 155089273
1-N-(3-amino-2-hydroxypropyl)-4-(4-imidazol-1-ylpiperidin-1-yl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 155089275
4-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-1-N-[(3R)-pyrrolidin-3-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 155089323
1-N-[(2R)-3-amino-2-hydroxypropyl]-4-[4-(aminomethyl)-4-methylpiperidin-1-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 137437578
1-[4-(1,1-difluoroethyl)-3-sulfamoyl-2-(2H-tetrazol-5-yl)phenyl]piperidine-3-carboxamide
CID 122694484
1-N-cyclopentyl-4-[2-(hydroxymethyl)morpholin-4-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 157476213
1-N-[(2R)-3-amino-2-hydroxypropyl]-4-[4-(2-hydroxyethyl)-3-methylpiperazin-1-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide;bis(2,2,2-trifluoroacetic acid)
CID 155089367
1-N-[(2R)-3-amino-2-hydroxypropyl]-4-[4-(1,3-dihydroxypropan-2-yl)piperazin-1-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 155089369

Frequently Asked Questions

What is the IUPAC name of 4-[(3R,4S)-4-(aminomethyl)-3-fluoropiperidin-1-yl]-1-N-[(2R)-1-aminopropan-2-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide?
The IUPAC name of 4-[(3R,4S)-4-(aminomethyl)-3-fluoropiperidin-1-yl]-1-N-[(2R)-1-aminopropan-2-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide (CID 155105340) is 4-[(3R,4S)-4-(aminomethyl)-3-fluoropiperidin-1-yl]-1-N-[(2R)-1-aminopropan-2-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide.
What is the SMILES notation for 4-[(3R,4S)-4-(aminomethyl)-3-fluoropiperidin-1-yl]-1-N-[(2R)-1-aminopropan-2-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide?
The canonical SMILES for 4-[(3R,4S)-4-(aminomethyl)-3-fluoropiperidin-1-yl]-1-N-[(2R)-1-aminopropan-2-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide is C[C@H](CN)NS(=O)(=O)c1ccc(N2CC[C@@H](CN)[C@@H](F)C2)c(-c2nn[nH]n2)c1S(N)(=O)=O.
What is the InChIKey of 4-[(3R,4S)-4-(aminomethyl)-3-fluoropiperidin-1-yl]-1-N-[(2R)-1-aminopropan-2-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide?
The InChIKey is ODGLPRDZERDAQX-VWYCJHECSA-N. The full InChI is InChI=1S/C16H26FN9O4S2/c1-9(6-18)23-32(29,30)13-3-2-12(26-5-4-10(7-19)11(17)8-26)14(15(13)31(20,27)28)16-21-24-25-22-16/h2-3,9-11,23H,4-8,18-19H2,1H3,(H2,20,27,28)(H,21,22,24,25)/t9-,10+,11+/m1/s1.
What are the key properties of 4-[(3R,4S)-4-(aminomethyl)-3-fluoropiperidin-1-yl]-1-N-[(2R)-1-aminopropan-2-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide?
4-[(3R,4S)-4-(aminomethyl)-3-fluoropiperidin-1-yl]-1-N-[(2R)-1-aminopropan-2-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide has a molecular weight of 491.58 g/mol, XLogP of -1.74, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R,4S)-4-(aminomethyl)-3-fluoropiperidin-1-yl]-1-N-[(2R)-1-aminopropan-2-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide is sourced from PubChem (CID 155105340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).