N-[3-[(6,6-dicyclopentyl-4-oxooxan-3-yl)-propylamino]phenyl]thiophene-2-sulfonamide

C28H38N2O4S2 — CID 90770746

IUPACN-[3-[(6,6-dicyclopentyl-4-oxooxan-3-yl)-propylamino]phenyl]thiophene-2-sulfonamide
SMILESCCCN(c1cccc(NS(=O)(=O)c2cccs2)c1)C1COC(C2CCCC2)(C2CCCC2)CC1=O
InChIInChI=1S/C28H38N2O4S2/c1-2-16-30(24-14-7-13-23(18-24)29-36(32,33)27-15-8-17-35-27)25-20-34-28(19-26(25)31,21-9-3-4-10-21)22-11-5-6-12-22/h7-8,13-15,17-18,21-22,25,29H,2-6,9-12,16,19-20H2,1H3
InChIKeyTZCWXPCVXOJRKD-UHFFFAOYSA-N
MW530.76 g/mol
LogP6.24
Rot. Bonds9

About N-[3-[(6,6-dicyclopentyl-4-oxooxan-3-yl)-propylamino]phenyl]thiophene-2-sulfonamide

N-[3-[(6,6-dicyclopentyl-4-oxooxan-3-yl)-propylamino]phenyl]thiophene-2-sulfonamide (PubChem CID 90770746) has the molecular formula C28H38N2O4S2 and a molecular weight of 530.76 g/mol. Its IUPAC name is N-[3-[(6,6-dicyclopentyl-4-oxooxan-3-yl)-propylamino]phenyl]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[3-[(6,6-dicyclopentyl-4-oxooxan-3-yl)-propylamino]phenyl]thiophene-2-sulfonamide
PubChem CID90770746
Molecular FormulaC28H38N2O4S2
Molecular Weight530.76 g/mol
Exact Mass530.23
IUPAC NameN-[3-[(6,6-dicyclopentyl-4-oxooxan-3-yl)-propylamino]phenyl]thiophene-2-sulfonamide
SMILESCCCN(c1cccc(NS(=O)(=O)c2cccs2)c1)C1COC(C2CCCC2)(C2CCCC2)CC1=O
InChIInChI=1S/C28H38N2O4S2/c1-2-16-30(24-14-7-13-23(18-24)29-36(32,33)27-15-8-17-35-27)25-20-34-28(19-26(25)31,21-9-3-4-10-21)22-11-5-6-12-22/h7-8,13-15,17-18,21-22,25,29H,2-6,9-12,16,19-20H2,1H3
InChIKeyTZCWXPCVXOJRKD-UHFFFAOYSA-N
XLogP6.24
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.76
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(6,6-dicyclopentyl-4-oxooxan-3-yl)-propylamino]phenyl]thiophene-2-sulfonamide?
The IUPAC name of N-[3-[(6,6-dicyclopentyl-4-oxooxan-3-yl)-propylamino]phenyl]thiophene-2-sulfonamide (CID 90770746) is N-[3-[(6,6-dicyclopentyl-4-oxooxan-3-yl)-propylamino]phenyl]thiophene-2-sulfonamide.
What is the SMILES notation for N-[3-[(6,6-dicyclopentyl-4-oxooxan-3-yl)-propylamino]phenyl]thiophene-2-sulfonamide?
The canonical SMILES for N-[3-[(6,6-dicyclopentyl-4-oxooxan-3-yl)-propylamino]phenyl]thiophene-2-sulfonamide is CCCN(c1cccc(NS(=O)(=O)c2cccs2)c1)C1COC(C2CCCC2)(C2CCCC2)CC1=O.
What is the InChIKey of N-[3-[(6,6-dicyclopentyl-4-oxooxan-3-yl)-propylamino]phenyl]thiophene-2-sulfonamide?
The InChIKey is TZCWXPCVXOJRKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N2O4S2/c1-2-16-30(24-14-7-13-23(18-24)29-36(32,33)27-15-8-17-35-27)25-20-34-28(19-26(25)31,21-9-3-4-10-21)22-11-5-6-12-22/h7-8,13-15,17-18,21-22,25,29H,2-6,9-12,16,19-20H2,1H3.
What are the key properties of N-[3-[(6,6-dicyclopentyl-4-oxooxan-3-yl)-propylamino]phenyl]thiophene-2-sulfonamide?
N-[3-[(6,6-dicyclopentyl-4-oxooxan-3-yl)-propylamino]phenyl]thiophene-2-sulfonamide has a molecular weight of 530.76 g/mol, XLogP of 6.24, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(6,6-dicyclopentyl-4-oxooxan-3-yl)-propylamino]phenyl]thiophene-2-sulfonamide is sourced from PubChem (CID 90770746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).