1-N-cyclopentyl-4-[2-(hydroxymethyl)morpholin-4-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide

C17H25N7O6S2 — CID 157476213

IUPAC1-N-cyclopentyl-4-[2-(hydroxymethyl)morpholin-4-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
SMILESNS(=O)(=O)c1c(S(=O)(=O)NC2CCCC2)ccc(N2CCOC(CO)C2)c1-c1nn[nH]n1
InChIInChI=1S/C17H25N7O6S2/c18-31(26,27)16-14(32(28,29)21-11-3-1-2-4-11)6-5-13(15(16)17-19-22-23-20-17)24-7-8-30-12(9-24)10-25/h5-6,11-12,21,25H,1-4,7-10H2,(H2,18,26,27)(H,19,20,22,23)
InChIKeyAJZIKPMSPADINT-UHFFFAOYSA-N
MW487.56 g/mol
LogP-1.07
Rot. Bonds7

About 1-N-cyclopentyl-4-[2-(hydroxymethyl)morpholin-4-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide

1-N-cyclopentyl-4-[2-(hydroxymethyl)morpholin-4-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide (PubChem CID 157476213) has the molecular formula C17H25N7O6S2 and a molecular weight of 487.56 g/mol. Its IUPAC name is 1-N-cyclopentyl-4-[2-(hydroxymethyl)morpholin-4-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide.

Molecular Properties

Compound Name1-N-cyclopentyl-4-[2-(hydroxymethyl)morpholin-4-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
PubChem CID157476213
Molecular FormulaC17H25N7O6S2
Molecular Weight487.56 g/mol
Exact Mass487.13
IUPAC Name1-N-cyclopentyl-4-[2-(hydroxymethyl)morpholin-4-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
SMILESNS(=O)(=O)c1c(S(=O)(=O)NC2CCCC2)ccc(N2CCOC(CO)C2)c1-c1nn[nH]n1
InChIInChI=1S/C17H25N7O6S2/c18-31(26,27)16-14(32(28,29)21-11-3-1-2-4-11)6-5-13(15(16)17-19-22-23-20-17)24-7-8-30-12(9-24)10-25/h5-6,11-12,21,25H,1-4,7-10H2,(H2,18,26,27)(H,19,20,22,23)
InChIKeyAJZIKPMSPADINT-UHFFFAOYSA-N
XLogP-1.07
TPSA193.49 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.56
LogP ≤ 5-1.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

4-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-1-N-[(3R)-pyrrolidin-3-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 155089323
4-[3-(dimethylamino)-3-methylazetidin-1-yl]-1-N-[(3R)-pyrrolidin-3-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 155089259
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
6-(azetidin-3-ylsulfonyl)-3-[(3S)-3-hydroxypiperidin-1-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide
CID 155089544
8-[4-[[(3R)-pyrrolidin-3-yl]sulfamoyl]-3-sulfamoyl-2-(2H-tetrazol-5-yl)phenyl]-6,7-dihydro-5H-imidazo[1,2-a]pyrimidine-2-carboxylic acid
CID 155338611
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
6-(azetidin-3-ylsulfonyl)-3-[(3S,4R)-3-fluoro-4-(hydroxymethyl)piperidin-1-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide
CID 137437544
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
1-[4-(1,1-difluoroethyl)-3-sulfamoyl-2-(2H-tetrazol-5-yl)phenyl]piperidine-3-carboxamide
CID 122694484
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-(4-imidazol-1-ylpiperidin-1-yl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 155089273

Frequently Asked Questions

What is the IUPAC name of 1-N-cyclopentyl-4-[2-(hydroxymethyl)morpholin-4-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide?
The IUPAC name of 1-N-cyclopentyl-4-[2-(hydroxymethyl)morpholin-4-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide (CID 157476213) is 1-N-cyclopentyl-4-[2-(hydroxymethyl)morpholin-4-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide.
What is the SMILES notation for 1-N-cyclopentyl-4-[2-(hydroxymethyl)morpholin-4-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide?
The canonical SMILES for 1-N-cyclopentyl-4-[2-(hydroxymethyl)morpholin-4-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide is NS(=O)(=O)c1c(S(=O)(=O)NC2CCCC2)ccc(N2CCOC(CO)C2)c1-c1nn[nH]n1.
What is the InChIKey of 1-N-cyclopentyl-4-[2-(hydroxymethyl)morpholin-4-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide?
The InChIKey is AJZIKPMSPADINT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N7O6S2/c18-31(26,27)16-14(32(28,29)21-11-3-1-2-4-11)6-5-13(15(16)17-19-22-23-20-17)24-7-8-30-12(9-24)10-25/h5-6,11-12,21,25H,1-4,7-10H2,(H2,18,26,27)(H,19,20,22,23).
What are the key properties of 1-N-cyclopentyl-4-[2-(hydroxymethyl)morpholin-4-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide?
1-N-cyclopentyl-4-[2-(hydroxymethyl)morpholin-4-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide has a molecular weight of 487.56 g/mol, XLogP of -1.07, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-cyclopentyl-4-[2-(hydroxymethyl)morpholin-4-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide is sourced from PubChem (CID 157476213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).