4-[4-(2-aminoethyl)piperidin-1-yl]-1-N-(1-aminopropan-2-yl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide

C17H29N9O4S2 — CID 137424906

IUPAC4-[4-(2-aminoethyl)piperidin-1-yl]-1-N-(1-aminopropan-2-yl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
SMILESCC(CN)NS(=O)(=O)c1ccc(N2CCC(CCN)CC2)c(-c2nn[nH]n2)c1S(N)(=O)=O
InChIInChI=1S/C17H29N9O4S2/c1-11(10-19)23-32(29,30)14-3-2-13(26-8-5-12(4-7-18)6-9-26)15(16(14)31(20,27)28)17-21-24-25-22-17/h2-3,11-12,23H,4-10,18-19H2,1H3,(H2,20,27,28)(H,21,22,24,25)
InChIKeyDJDJBTVGPINQTN-UHFFFAOYSA-N
MW487.61 g/mol
LogP-1.30
Rot. Bonds9

About 4-[4-(2-aminoethyl)piperidin-1-yl]-1-N-(1-aminopropan-2-yl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide

4-[4-(2-aminoethyl)piperidin-1-yl]-1-N-(1-aminopropan-2-yl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide (PubChem CID 137424906) has the molecular formula C17H29N9O4S2 and a molecular weight of 487.61 g/mol. Its IUPAC name is 4-[4-(2-aminoethyl)piperidin-1-yl]-1-N-(1-aminopropan-2-yl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide.

Molecular Properties

Compound Name4-[4-(2-aminoethyl)piperidin-1-yl]-1-N-(1-aminopropan-2-yl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
PubChem CID137424906
Molecular FormulaC17H29N9O4S2
Molecular Weight487.61 g/mol
Exact Mass487.18
IUPAC Name4-[4-(2-aminoethyl)piperidin-1-yl]-1-N-(1-aminopropan-2-yl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
SMILESCC(CN)NS(=O)(=O)c1ccc(N2CCC(CCN)CC2)c(-c2nn[nH]n2)c1S(N)(=O)=O
InChIInChI=1S/C17H29N9O4S2/c1-11(10-19)23-32(29,30)14-3-2-13(26-8-5-12(4-7-18)6-9-26)15(16(14)31(20,27)28)17-21-24-25-22-17/h2-3,11-12,23H,4-10,18-19H2,1H3,(H2,20,27,28)(H,21,22,24,25)
InChIKeyDJDJBTVGPINQTN-UHFFFAOYSA-N
XLogP-1.30
TPSA216.07 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.61
LogP ≤ 5-1.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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Related Compounds

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-[(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
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
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-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
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-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
4-[4-(2-aminoacetyl)piperazin-1-yl]-1-N-(3-amino-2-hydroxypropyl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 137424844
1-N-(3-amino-2-hydroxypropyl)-4-[4-(3-hydroxypropyl)piperazin-1-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 137437540
4-[3-(2-aminoethylidene)piperidin-1-yl]-1-N-[(2R)-3-amino-2-hydroxypropyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 142520161
1-N-[(2R)-3-amino-2-hydroxypropyl]-4-[3-(aminomethyl)-2,5-dihydropyrrol-1-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 137424860

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-aminoethyl)piperidin-1-yl]-1-N-(1-aminopropan-2-yl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide?
The IUPAC name of 4-[4-(2-aminoethyl)piperidin-1-yl]-1-N-(1-aminopropan-2-yl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide (CID 137424906) is 4-[4-(2-aminoethyl)piperidin-1-yl]-1-N-(1-aminopropan-2-yl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide.
What is the SMILES notation for 4-[4-(2-aminoethyl)piperidin-1-yl]-1-N-(1-aminopropan-2-yl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide?
The canonical SMILES for 4-[4-(2-aminoethyl)piperidin-1-yl]-1-N-(1-aminopropan-2-yl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide is CC(CN)NS(=O)(=O)c1ccc(N2CCC(CCN)CC2)c(-c2nn[nH]n2)c1S(N)(=O)=O.
What is the InChIKey of 4-[4-(2-aminoethyl)piperidin-1-yl]-1-N-(1-aminopropan-2-yl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide?
The InChIKey is DJDJBTVGPINQTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N9O4S2/c1-11(10-19)23-32(29,30)14-3-2-13(26-8-5-12(4-7-18)6-9-26)15(16(14)31(20,27)28)17-21-24-25-22-17/h2-3,11-12,23H,4-10,18-19H2,1H3,(H2,20,27,28)(H,21,22,24,25).
What are the key properties of 4-[4-(2-aminoethyl)piperidin-1-yl]-1-N-(1-aminopropan-2-yl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide?
4-[4-(2-aminoethyl)piperidin-1-yl]-1-N-(1-aminopropan-2-yl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide has a molecular weight of 487.61 g/mol, XLogP of -1.30, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-aminoethyl)piperidin-1-yl]-1-N-(1-aminopropan-2-yl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide is sourced from PubChem (CID 137424906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).