3-(4-aminocyclohexyl)-6-piperidin-4-ylsulfonyl-2-(2H-tetrazol-5-yl)benzenesulfonamide

C18H27N7O4S2 — CID 135149633

IUPAC3-(4-aminocyclohexyl)-6-piperidin-4-ylsulfonyl-2-(2H-tetrazol-5-yl)benzenesulfonamide
SMILESNC1CCC(c2ccc(S(=O)(=O)C3CCNCC3)c(S(N)(=O)=O)c2-c2nn[nH]n2)CC1
InChIInChI=1S/C18H27N7O4S2/c19-12-3-1-11(2-4-12)14-5-6-15(30(26,27)13-7-9-21-10-8-13)17(31(20,28)29)16(14)18-22-24-25-23-18/h5-6,11-13,21H,1-4,7-10,19H2,(H2,20,28,29)(H,22,23,24,25)
InChIKeyYFMXVEDASAQRMM-UHFFFAOYSA-N
MW469.59 g/mol
LogP0.02
Rot. Bonds5

About 3-(4-aminocyclohexyl)-6-piperidin-4-ylsulfonyl-2-(2H-tetrazol-5-yl)benzenesulfonamide

3-(4-aminocyclohexyl)-6-piperidin-4-ylsulfonyl-2-(2H-tetrazol-5-yl)benzenesulfonamide (PubChem CID 135149633) has the molecular formula C18H27N7O4S2 and a molecular weight of 469.59 g/mol. Its IUPAC name is 3-(4-aminocyclohexyl)-6-piperidin-4-ylsulfonyl-2-(2H-tetrazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-(4-aminocyclohexyl)-6-piperidin-4-ylsulfonyl-2-(2H-tetrazol-5-yl)benzenesulfonamide
PubChem CID135149633
Molecular FormulaC18H27N7O4S2
Molecular Weight469.59 g/mol
Exact Mass469.16
IUPAC Name3-(4-aminocyclohexyl)-6-piperidin-4-ylsulfonyl-2-(2H-tetrazol-5-yl)benzenesulfonamide
SMILESNC1CCC(c2ccc(S(=O)(=O)C3CCNCC3)c(S(N)(=O)=O)c2-c2nn[nH]n2)CC1
InChIInChI=1S/C18H27N7O4S2/c19-12-3-1-11(2-4-12)14-5-6-15(30(26,27)13-7-9-21-10-8-13)17(31(20,28)29)16(14)18-22-24-25-23-18/h5-6,11-13,21H,1-4,7-10,19H2,(H2,20,28,29)(H,22,23,24,25)
InChIKeyYFMXVEDASAQRMM-UHFFFAOYSA-N
XLogP0.02
TPSA186.81 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.59
LogP ≤ 50.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-(4-aminocyclohexyl)-6-piperidin-4-ylsulfonyl-2-(2H-tetrazol-5-yl)benzenesulfonamide?
The IUPAC name of 3-(4-aminocyclohexyl)-6-piperidin-4-ylsulfonyl-2-(2H-tetrazol-5-yl)benzenesulfonamide (CID 135149633) is 3-(4-aminocyclohexyl)-6-piperidin-4-ylsulfonyl-2-(2H-tetrazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 3-(4-aminocyclohexyl)-6-piperidin-4-ylsulfonyl-2-(2H-tetrazol-5-yl)benzenesulfonamide?
The canonical SMILES for 3-(4-aminocyclohexyl)-6-piperidin-4-ylsulfonyl-2-(2H-tetrazol-5-yl)benzenesulfonamide is NC1CCC(c2ccc(S(=O)(=O)C3CCNCC3)c(S(N)(=O)=O)c2-c2nn[nH]n2)CC1.
What is the InChIKey of 3-(4-aminocyclohexyl)-6-piperidin-4-ylsulfonyl-2-(2H-tetrazol-5-yl)benzenesulfonamide?
The InChIKey is YFMXVEDASAQRMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N7O4S2/c19-12-3-1-11(2-4-12)14-5-6-15(30(26,27)13-7-9-21-10-8-13)17(31(20,28)29)16(14)18-22-24-25-23-18/h5-6,11-13,21H,1-4,7-10,19H2,(H2,20,28,29)(H,22,23,24,25).
What are the key properties of 3-(4-aminocyclohexyl)-6-piperidin-4-ylsulfonyl-2-(2H-tetrazol-5-yl)benzenesulfonamide?
3-(4-aminocyclohexyl)-6-piperidin-4-ylsulfonyl-2-(2H-tetrazol-5-yl)benzenesulfonamide has a molecular weight of 469.59 g/mol, XLogP of 0.02, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminocyclohexyl)-6-piperidin-4-ylsulfonyl-2-(2H-tetrazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 135149633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).