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)

C21H31F6N9O10S2 — CID 155089367

IUPAC1-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)
SMILESCC1CN(c2ccc(S(=O)(=O)NC[C@H](O)CN)c(S(N)(=O)=O)c2-c2nn[nH]n2)CCN1CCO.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H29N9O6S2.2C2HF3O2/c1-11-10-26(5-4-25(11)6-7-27)13-2-3-14(34(31,32)20-9-12(28)8-18)16(33(19,29)30)15(13)17-21-23-24-22-17;2*3-2(4,5)1(6)7/h2-3,11-12,20,27-28H,4-10,18H2,1H3,(H2,19,29,30)(H,21,22,23,24);2*(H,6,7)/t11?,12-;;/m1../s1
InChIKeyUIAJNWCYQFXWTE-GZLBOCEFSA-N
MW747.65 g/mol
LogP-2.12
Rot. Bonds10

About 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)

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) (PubChem CID 155089367) has the molecular formula C21H31F6N9O10S2 and a molecular weight of 747.65 g/mol. Its IUPAC name is 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).

Molecular Properties

Compound Name1-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)
PubChem CID155089367
Molecular FormulaC21H31F6N9O10S2
Molecular Weight747.65 g/mol
Exact Mass747.15
IUPAC Name1-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)
SMILESCC1CN(c2ccc(S(=O)(=O)NC[C@H](O)CN)c(S(N)(=O)=O)c2-c2nn[nH]n2)CCN1CCO.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H29N9O6S2.2C2HF3O2/c1-11-10-26(5-4-25(11)6-7-27)13-2-3-14(34(31,32)20-9-12(28)8-18)16(33(19,29)30)15(13)17-21-23-24-22-17;2*3-2(4,5)1(6)7/h2-3,11-12,20,27-28H,4-10,18H2,1H3,(H2,19,29,30)(H,21,22,23,24);2*(H,6,7)/t11?,12-;;/m1../s1
InChIKeyUIAJNWCYQFXWTE-GZLBOCEFSA-N
XLogP-2.12
TPSA308.35 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500747.65
LogP ≤ 5-2.12
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

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Frequently Asked Questions

What is the IUPAC name of 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)?
The IUPAC name of 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) is 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).
What is the SMILES notation for 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)?
The canonical SMILES for 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) is CC1CN(c2ccc(S(=O)(=O)NC[C@H](O)CN)c(S(N)(=O)=O)c2-c2nn[nH]n2)CCN1CCO.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 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)?
The InChIKey is UIAJNWCYQFXWTE-GZLBOCEFSA-N. The full InChI is InChI=1S/C17H29N9O6S2.2C2HF3O2/c1-11-10-26(5-4-25(11)6-7-27)13-2-3-14(34(31,32)20-9-12(28)8-18)16(33(19,29)30)15(13)17-21-23-24-22-17;2*3-2(4,5)1(6)7/h2-3,11-12,20,27-28H,4-10,18H2,1H3,(H2,19,29,30)(H,21,22,23,24);2*(H,6,7)/t11?,12-;;/m1../s1.
What are the key properties of 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)?
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) has a molecular weight of 747.65 g/mol, XLogP of -2.12, 10 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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) is sourced from PubChem (CID 155089367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).