4-[4-(2-hydroxyethyl)piperazin-1-yl]-1-N-[(3R)-pyrrolidin-3-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide

C17H27N9O5S2 — CID 137424771

IUPAC4-[4-(2-hydroxyethyl)piperazin-1-yl]-1-N-[(3R)-pyrrolidin-3-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
SMILESNS(=O)(=O)c1c(S(=O)(=O)N[C@@H]2CCNC2)ccc(N2CCN(CCO)CC2)c1-c1nn[nH]n1
InChIInChI=1S/C17H27N9O5S2/c18-32(28,29)16-14(33(30,31)22-12-3-4-19-11-12)2-1-13(15(16)17-20-23-24-21-17)26-7-5-25(6-8-26)9-10-27/h1-2,12,19,22,27H,3-11H2,(H2,18,28,29)(H,20,21,23,24)/t12-/m1/s1
InChIKeyXFLPTMBRHXEMJZ-GFCCVEGCSA-N
MW501.60 g/mol
LogP-2.73
Rot. Bonds8

About 4-[4-(2-hydroxyethyl)piperazin-1-yl]-1-N-[(3R)-pyrrolidin-3-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide

4-[4-(2-hydroxyethyl)piperazin-1-yl]-1-N-[(3R)-pyrrolidin-3-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide (PubChem CID 137424771) has the molecular formula C17H27N9O5S2 and a molecular weight of 501.60 g/mol. Its IUPAC name is 4-[4-(2-hydroxyethyl)piperazin-1-yl]-1-N-[(3R)-pyrrolidin-3-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide.

Molecular Properties

Compound Name4-[4-(2-hydroxyethyl)piperazin-1-yl]-1-N-[(3R)-pyrrolidin-3-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
PubChem CID137424771
Molecular FormulaC17H27N9O5S2
Molecular Weight501.60 g/mol
Exact Mass501.16
IUPAC Name4-[4-(2-hydroxyethyl)piperazin-1-yl]-1-N-[(3R)-pyrrolidin-3-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
SMILESNS(=O)(=O)c1c(S(=O)(=O)N[C@@H]2CCNC2)ccc(N2CCN(CCO)CC2)c1-c1nn[nH]n1
InChIInChI=1S/C17H27N9O5S2/c18-32(28,29)16-14(33(30,31)22-12-3-4-19-11-12)2-1-13(15(16)17-20-23-24-21-17)26-7-5-25(6-8-26)9-10-27/h1-2,12,19,22,27H,3-11H2,(H2,18,28,29)(H,20,21,23,24)/t12-/m1/s1
InChIKeyXFLPTMBRHXEMJZ-GFCCVEGCSA-N
XLogP-2.73
TPSA199.53 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.60
LogP ≤ 5-2.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-hydroxyethyl)piperazin-1-yl]-1-N-[(3R)-pyrrolidin-3-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide?
The IUPAC name of 4-[4-(2-hydroxyethyl)piperazin-1-yl]-1-N-[(3R)-pyrrolidin-3-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide (CID 137424771) is 4-[4-(2-hydroxyethyl)piperazin-1-yl]-1-N-[(3R)-pyrrolidin-3-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide.
What is the SMILES notation for 4-[4-(2-hydroxyethyl)piperazin-1-yl]-1-N-[(3R)-pyrrolidin-3-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide?
The canonical SMILES for 4-[4-(2-hydroxyethyl)piperazin-1-yl]-1-N-[(3R)-pyrrolidin-3-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide is NS(=O)(=O)c1c(S(=O)(=O)N[C@@H]2CCNC2)ccc(N2CCN(CCO)CC2)c1-c1nn[nH]n1.
What is the InChIKey of 4-[4-(2-hydroxyethyl)piperazin-1-yl]-1-N-[(3R)-pyrrolidin-3-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide?
The InChIKey is XFLPTMBRHXEMJZ-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H27N9O5S2/c18-32(28,29)16-14(33(30,31)22-12-3-4-19-11-12)2-1-13(15(16)17-20-23-24-21-17)26-7-5-25(6-8-26)9-10-27/h1-2,12,19,22,27H,3-11H2,(H2,18,28,29)(H,20,21,23,24)/t12-/m1/s1.
What are the key properties of 4-[4-(2-hydroxyethyl)piperazin-1-yl]-1-N-[(3R)-pyrrolidin-3-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide?
4-[4-(2-hydroxyethyl)piperazin-1-yl]-1-N-[(3R)-pyrrolidin-3-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide has a molecular weight of 501.60 g/mol, XLogP of -2.73, 8 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-hydroxyethyl)piperazin-1-yl]-1-N-[(3R)-pyrrolidin-3-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide is sourced from PubChem (CID 137424771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).