N-cyclopentyl-4-methoxy-N-[[2-[4-[(2-methylpropylamino)methyl]phenyl]-1,3-thiazol-4-yl]methyl]benzenesulfonamide

C27H35N3O3S2 — CID 53316694

IUPACN-cyclopentyl-4-methoxy-N-[[2-[4-[(2-methylpropylamino)methyl]phenyl]-1,3-thiazol-4-yl]methyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(Cc2csc(-c3ccc(CNCC(C)C)cc3)n2)C2CCCC2)cc1
InChIInChI=1S/C27H35N3O3S2/c1-20(2)16-28-17-21-8-10-22(11-9-21)27-29-23(19-34-27)18-30(24-6-4-5-7-24)35(31,32)26-14-12-25(33-3)13-15-26/h8-15,19-20,24,28H,4-7,16-18H2,1-3H3
InChIKeyLZSJGBRKLXWGBL-UHFFFAOYSA-N
MW513.73 g/mol
LogP5.70
Rot. Bonds11

About N-cyclopentyl-4-methoxy-N-[[2-[4-[(2-methylpropylamino)methyl]phenyl]-1,3-thiazol-4-yl]methyl]benzenesulfonamide

N-cyclopentyl-4-methoxy-N-[[2-[4-[(2-methylpropylamino)methyl]phenyl]-1,3-thiazol-4-yl]methyl]benzenesulfonamide (PubChem CID 53316694) has the molecular formula C27H35N3O3S2 and a molecular weight of 513.73 g/mol. Its IUPAC name is N-cyclopentyl-4-methoxy-N-[[2-[4-[(2-methylpropylamino)methyl]phenyl]-1,3-thiazol-4-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound NameN-cyclopentyl-4-methoxy-N-[[2-[4-[(2-methylpropylamino)methyl]phenyl]-1,3-thiazol-4-yl]methyl]benzenesulfonamide
PubChem CID53316694
Molecular FormulaC27H35N3O3S2
Molecular Weight513.73 g/mol
Exact Mass513.21
IUPAC NameN-cyclopentyl-4-methoxy-N-[[2-[4-[(2-methylpropylamino)methyl]phenyl]-1,3-thiazol-4-yl]methyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(Cc2csc(-c3ccc(CNCC(C)C)cc3)n2)C2CCCC2)cc1
InChIInChI=1S/C27H35N3O3S2/c1-20(2)16-28-17-21-8-10-22(11-9-21)27-29-23(19-34-27)18-30(24-6-4-5-7-24)35(31,32)26-14-12-25(33-3)13-15-26/h8-15,19-20,24,28H,4-7,16-18H2,1-3H3
InChIKeyLZSJGBRKLXWGBL-UHFFFAOYSA-N
XLogP5.70
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.73
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-4-methoxy-N-[[2-[4-[(2-methylpropylamino)methyl]phenyl]-1,3-thiazol-4-yl]methyl]benzenesulfonamide?
The IUPAC name of N-cyclopentyl-4-methoxy-N-[[2-[4-[(2-methylpropylamino)methyl]phenyl]-1,3-thiazol-4-yl]methyl]benzenesulfonamide (CID 53316694) is N-cyclopentyl-4-methoxy-N-[[2-[4-[(2-methylpropylamino)methyl]phenyl]-1,3-thiazol-4-yl]methyl]benzenesulfonamide.
What is the SMILES notation for N-cyclopentyl-4-methoxy-N-[[2-[4-[(2-methylpropylamino)methyl]phenyl]-1,3-thiazol-4-yl]methyl]benzenesulfonamide?
The canonical SMILES for N-cyclopentyl-4-methoxy-N-[[2-[4-[(2-methylpropylamino)methyl]phenyl]-1,3-thiazol-4-yl]methyl]benzenesulfonamide is COc1ccc(S(=O)(=O)N(Cc2csc(-c3ccc(CNCC(C)C)cc3)n2)C2CCCC2)cc1.
What is the InChIKey of N-cyclopentyl-4-methoxy-N-[[2-[4-[(2-methylpropylamino)methyl]phenyl]-1,3-thiazol-4-yl]methyl]benzenesulfonamide?
The InChIKey is LZSJGBRKLXWGBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O3S2/c1-20(2)16-28-17-21-8-10-22(11-9-21)27-29-23(19-34-27)18-30(24-6-4-5-7-24)35(31,32)26-14-12-25(33-3)13-15-26/h8-15,19-20,24,28H,4-7,16-18H2,1-3H3.
What are the key properties of N-cyclopentyl-4-methoxy-N-[[2-[4-[(2-methylpropylamino)methyl]phenyl]-1,3-thiazol-4-yl]methyl]benzenesulfonamide?
N-cyclopentyl-4-methoxy-N-[[2-[4-[(2-methylpropylamino)methyl]phenyl]-1,3-thiazol-4-yl]methyl]benzenesulfonamide has a molecular weight of 513.73 g/mol, XLogP of 5.70, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-4-methoxy-N-[[2-[4-[(2-methylpropylamino)methyl]phenyl]-1,3-thiazol-4-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 53316694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).