1-N-[(2R)-3-amino-2-hydroxypropyl]-4-(4-imidazol-1-ylpiperidin-1-yl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide

C18H26N10O5S2 — CID 155089273

IUPAC1-N-[(2R)-3-amino-2-hydroxypropyl]-4-(4-imidazol-1-ylpiperidin-1-yl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
SMILESNC[C@@H](O)CNS(=O)(=O)c1ccc(N2CCC(n3ccnc3)CC2)c(-c2nn[nH]n2)c1S(N)(=O)=O
InChIInChI=1S/C18H26N10O5S2/c19-9-13(29)10-22-35(32,33)15-2-1-14(16(17(15)34(20,30)31)18-23-25-26-24-18)27-6-3-12(4-7-27)28-8-5-21-11-28/h1-2,5,8,11-13,22,29H,3-4,6-7,9-10,19H2,(H2,20,30,31)(H,23,24,25,26)/t13-/m1/s1
InChIKeyIZHRFZDSEMSKQW-CYBMUJFWSA-N
MW526.61 g/mol
LogP-1.85
Rot. Bonds9

About 1-N-[(2R)-3-amino-2-hydroxypropyl]-4-(4-imidazol-1-ylpiperidin-1-yl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide

1-N-[(2R)-3-amino-2-hydroxypropyl]-4-(4-imidazol-1-ylpiperidin-1-yl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide (PubChem CID 155089273) has the molecular formula C18H26N10O5S2 and a molecular weight of 526.61 g/mol. Its IUPAC name is 1-N-[(2R)-3-amino-2-hydroxypropyl]-4-(4-imidazol-1-ylpiperidin-1-yl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide.

Molecular Properties

Compound Name1-N-[(2R)-3-amino-2-hydroxypropyl]-4-(4-imidazol-1-ylpiperidin-1-yl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
PubChem CID155089273
Molecular FormulaC18H26N10O5S2
Molecular Weight526.61 g/mol
Exact Mass526.15
IUPAC Name1-N-[(2R)-3-amino-2-hydroxypropyl]-4-(4-imidazol-1-ylpiperidin-1-yl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
SMILESNC[C@@H](O)CNS(=O)(=O)c1ccc(N2CCC(n3ccnc3)CC2)c(-c2nn[nH]n2)c1S(N)(=O)=O
InChIInChI=1S/C18H26N10O5S2/c19-9-13(29)10-22-35(32,33)15-2-1-14(16(17(15)34(20,30)31)18-23-25-26-24-18)27-6-3-12(4-7-27)28-8-5-21-11-28/h1-2,5,8,11-13,22,29H,3-4,6-7,9-10,19H2,(H2,20,30,31)(H,23,24,25,26)/t13-/m1/s1
InChIKeyIZHRFZDSEMSKQW-CYBMUJFWSA-N
XLogP-1.85
TPSA228.10 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.61
LogP ≤ 5-1.85
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

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Related Compounds

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-[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-imidazol-1-yl-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 138740473
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-[(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-(3-amino-2-hydroxypropyl)-4-[4-(3-hydroxypropyl)piperazin-1-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 137437540
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
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
N-(3-amino-2-hydroxypropyl)-4-[4-(aminomethyl)piperidin-1-yl]-2-sulfinamoyl-3-(2H-tetrazol-5-yl)benzenesulfonamide
CID 142520261
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
4-[4-(2-aminoethyl)piperidin-1-yl]-1-N-(1-aminopropan-2-yl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 137424906

Frequently Asked Questions

What is the IUPAC name of 1-N-[(2R)-3-amino-2-hydroxypropyl]-4-(4-imidazol-1-ylpiperidin-1-yl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide?
The IUPAC name of 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) is 1-N-[(2R)-3-amino-2-hydroxypropyl]-4-(4-imidazol-1-ylpiperidin-1-yl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide.
What is the SMILES notation for 1-N-[(2R)-3-amino-2-hydroxypropyl]-4-(4-imidazol-1-ylpiperidin-1-yl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide?
The canonical SMILES for 1-N-[(2R)-3-amino-2-hydroxypropyl]-4-(4-imidazol-1-ylpiperidin-1-yl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide is NC[C@@H](O)CNS(=O)(=O)c1ccc(N2CCC(n3ccnc3)CC2)c(-c2nn[nH]n2)c1S(N)(=O)=O.
What is the InChIKey of 1-N-[(2R)-3-amino-2-hydroxypropyl]-4-(4-imidazol-1-ylpiperidin-1-yl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide?
The InChIKey is IZHRFZDSEMSKQW-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H26N10O5S2/c19-9-13(29)10-22-35(32,33)15-2-1-14(16(17(15)34(20,30)31)18-23-25-26-24-18)27-6-3-12(4-7-27)28-8-5-21-11-28/h1-2,5,8,11-13,22,29H,3-4,6-7,9-10,19H2,(H2,20,30,31)(H,23,24,25,26)/t13-/m1/s1.
What are the key properties of 1-N-[(2R)-3-amino-2-hydroxypropyl]-4-(4-imidazol-1-ylpiperidin-1-yl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide?
1-N-[(2R)-3-amino-2-hydroxypropyl]-4-(4-imidazol-1-ylpiperidin-1-yl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide has a molecular weight of 526.61 g/mol, XLogP of -1.85, 9 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(2R)-3-amino-2-hydroxypropyl]-4-(4-imidazol-1-ylpiperidin-1-yl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide is sourced from PubChem (CID 155089273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).