9H-fluoren-9-ylmethyl N-[[3-chloro-2-[[3-(hydroxymethyl)-2-pyridinyl]sulfanyl]-5-(2H-tetrazol-5-yl)phenyl]methyl]carbamate

C29H23ClN6O3S — CID 139530701

About 9H-fluoren-9-ylmethyl N-[[3-chloro-2-[[3-(hydroxymethyl)-2-pyridinyl]sulfanyl]-5-(2H-tetrazol-5-yl)phenyl]methyl]carbamate

9H-fluoren-9-ylmethyl N-[[3-chloro-2-[[3-(hydroxymethyl)-2-pyridinyl]sulfanyl]-5-(2H-tetrazol-5-yl)phenyl]methyl]carbamate (PubChem CID 139530701) has the molecular formula C29H23ClN6O3S and a molecular weight of 571.06 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[[3-chloro-2-[[3-(hydroxymethyl)-2-pyridinyl]sulfanyl]-5-(2H-tetrazol-5-yl)phenyl]methyl]carbamate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl N-[[3-chloro-2-[[3-(hydroxymethyl)-2-pyridinyl]sulfanyl]-5-(2H-tetrazol-5-yl)phenyl]methyl]carbamate
• PubChem CID: 139530701
• Molecular Formula: C29H23ClN6O3S
• Molecular Weight: 571.06 g/mol
• Exact Mass: 570.12
• IUPAC Name: 9H-fluoren-9-ylmethyl N-[[3-chloro-2-[[3-(hydroxymethyl)-2-pyridinyl]sulfanyl]-5-(2H-tetrazol-5-yl)phenyl]methyl]carbamate
• SMILES: O=C(NCc1cc(-c2nn[nH]n2)cc(Cl)c1Sc1ncccc1CO)OCC1c2ccccc2-c2ccccc21
• InChI: InChI=1S/C29H23ClN6O3S/c30-25-13-18(27-33-35-36-34-27)12-19(26(25)40-28-17(15-37)6-5-11-31-28)14-32-29(38)39-16-24-22-9-3-1-7-20(22)21-8-2-4-10-23(21)24/h1-13,24,37H,14-16H2,(H,32,38)(H,33,34,35,36)
• InChIKey: QNTCGAXZVDJSSB-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 125.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.06
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[[3-chloro-2-[[3-(hydroxymethyl)-2-pyridinyl]sulfanyl]-5-(2H-tetrazol-5-yl)phenyl]methyl]carbamate?

The IUPAC name of 9H-fluoren-9-ylmethyl N-[[3-chloro-2-[[3-(hydroxymethyl)-2-pyridinyl]sulfanyl]-5-(2H-tetrazol-5-yl)phenyl]methyl]carbamate (CID 139530701) is 9H-fluoren-9-ylmethyl N-[[3-chloro-2-[[3-(hydroxymethyl)-2-pyridinyl]sulfanyl]-5-(2H-tetrazol-5-yl)phenyl]methyl]carbamate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[[3-chloro-2-[[3-(hydroxymethyl)-2-pyridinyl]sulfanyl]-5-(2H-tetrazol-5-yl)phenyl]methyl]carbamate?

The canonical SMILES for 9H-fluoren-9-ylmethyl N-[[3-chloro-2-[[3-(hydroxymethyl)-2-pyridinyl]sulfanyl]-5-(2H-tetrazol-5-yl)phenyl]methyl]carbamate is O=C(NCc1cc(-c2nn[nH]n2)cc(Cl)c1Sc1ncccc1CO)OCC1c2ccccc2-c2ccccc21.

What is the InChIKey of 9H-fluoren-9-ylmethyl N-[[3-chloro-2-[[3-(hydroxymethyl)-2-pyridinyl]sulfanyl]-5-(2H-tetrazol-5-yl)phenyl]methyl]carbamate?

The InChIKey is QNTCGAXZVDJSSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23ClN6O3S/c30-25-13-18(27-33-35-36-34-27)12-19(26(25)40-28-17(15-37)6-5-11-31-28)14-32-29(38)39-16-24-22-9-3-1-7-20(22)21-8-2-4-10-23(21)24/h1-13,24,37H,14-16H2,(H,32,38)(H,33,34,35,36).

What are the key properties of 9H-fluoren-9-ylmethyl N-[[3-chloro-2-[[3-(hydroxymethyl)-2-pyridinyl]sulfanyl]-5-(2H-tetrazol-5-yl)phenyl]methyl]carbamate?

9H-fluoren-9-ylmethyl N-[[3-chloro-2-[[3-(hydroxymethyl)-2-pyridinyl]sulfanyl]-5-(2H-tetrazol-5-yl)phenyl]methyl]carbamate has a molecular weight of 571.06 g/mol, XLogP of 5.60, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl N-[[3-chloro-2-[[3-(hydroxymethyl)-2-pyridinyl]sulfanyl]-5-(2H-tetrazol-5-yl)phenyl]methyl]carbamate is sourced from PubChem (CID 139530701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).