N-[6-[2-[(4-methoxyphenyl)sulfonylamino]-1,3-thiazol-4-yl]-3,4-dihydro-2H-chromen-4-yl]acetamide

C21H21N3O5S2 — CID 108781116

IUPACN-[6-[2-[(4-methoxyphenyl)sulfonylamino]-1,3-thiazol-4-yl]-3,4-dihydro-2H-chromen-4-yl]acetamide
SMILESCOc1ccc(S(=O)(=O)Nc2nc(-c3ccc4c(c3)C(NC(C)=O)CCO4)cs2)cc1
InChIInChI=1S/C21H21N3O5S2/c1-13(25)22-18-9-10-29-20-8-3-14(11-17(18)20)19-12-30-21(23-19)24-31(26,27)16-6-4-15(28-2)5-7-16/h3-8,11-12,18H,9-10H2,1-2H3,(H,22,25)(H,23,24)
InChIKeyUYBKAQHWTJUHCG-UHFFFAOYSA-N
MW459.55 g/mol
LogP3.58
Rot. Bonds6

About N-[6-[2-[(4-methoxyphenyl)sulfonylamino]-1,3-thiazol-4-yl]-3,4-dihydro-2H-chromen-4-yl]acetamide

N-[6-[2-[(4-methoxyphenyl)sulfonylamino]-1,3-thiazol-4-yl]-3,4-dihydro-2H-chromen-4-yl]acetamide (PubChem CID 108781116) has the molecular formula C21H21N3O5S2 and a molecular weight of 459.55 g/mol. Its IUPAC name is N-[6-[2-[(4-methoxyphenyl)sulfonylamino]-1,3-thiazol-4-yl]-3,4-dihydro-2H-chromen-4-yl]acetamide.

Molecular Properties

Compound NameN-[6-[2-[(4-methoxyphenyl)sulfonylamino]-1,3-thiazol-4-yl]-3,4-dihydro-2H-chromen-4-yl]acetamide
PubChem CID108781116
Molecular FormulaC21H21N3O5S2
Molecular Weight459.55 g/mol
Exact Mass459.09
IUPAC NameN-[6-[2-[(4-methoxyphenyl)sulfonylamino]-1,3-thiazol-4-yl]-3,4-dihydro-2H-chromen-4-yl]acetamide
SMILESCOc1ccc(S(=O)(=O)Nc2nc(-c3ccc4c(c3)C(NC(C)=O)CCO4)cs2)cc1
InChIInChI=1S/C21H21N3O5S2/c1-13(25)22-18-9-10-29-20-8-3-14(11-17(18)20)19-12-30-21(23-19)24-31(26,27)16-6-4-15(28-2)5-7-16/h3-8,11-12,18H,9-10H2,1-2H3,(H,22,25)(H,23,24)
InChIKeyUYBKAQHWTJUHCG-UHFFFAOYSA-N
XLogP3.58
TPSA106.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfonamide_F(1)', 'substructure': 'N/A'}

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Related Compounds

N-[6-[2-[(4-acetamidophenyl)sulfonylamino]-1,3-thiazol-4-yl]-3,4-dihydro-2H-chromen-4-yl]acetamide
CID 108781109
N-[6-[2-(benzenesulfonamido)-1,3-thiazol-4-yl]-3,4-dihydro-2H-chromen-4-yl]acetamide
CID 108781114
N-[6-[2-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonylamino]-1,3-thiazol-4-yl]-3,4-dihydro-2H-chromen-4-yl]acetamide
CID 108781120
N-[4-(4-acetamido-3,4-dihydro-2H-chromen-6-yl)-1,3-thiazol-2-yl]-2-(4-methoxyphenoxy)propanamide
CID 108730868
(E)-N-[4-(4-acetamido-3,4-dihydro-2H-chromen-6-yl)-1,3-thiazol-2-yl]-3-(4-methoxyphenyl)prop-2-enamide
CID 108754442
N-[4-(4-acetamido-3,4-dihydro-2H-chromen-6-yl)-1,3-thiazol-2-yl]-2-methoxyacetamide
CID 108730892
N-[6-(2-amino-1,3-thiazol-4-yl)-3,4-dihydro-2H-chromen-4-yl]acetamide
CID 52983828
N-[4-(4-acetamido-3,4-dihydro-2H-chromen-6-yl)-1,3-thiazol-2-yl]-3,4-dimethoxybenzamide
CID 108754399
N-[4-(4-acetamido-3,4-dihydro-2H-chromen-6-yl)-1,3-thiazol-2-yl]-2-chloroacetamide
CID 108730842
N-[4-(4-acetamido-3,4-dihydro-2H-chromen-6-yl)-1,3-thiazol-2-yl]-2-chloropropanamide
CID 108730854
N-[4-(4-acetamido-3,4-dihydro-2H-chromen-6-yl)-1,3-thiazol-2-yl]butanamide
CID 108730853
(E)-N-[4-(4-acetamido-3,4-dihydro-2H-chromen-6-yl)-1,3-thiazol-2-yl]but-2-enamide
CID 108754392

Frequently Asked Questions

What is the IUPAC name of N-[6-[2-[(4-methoxyphenyl)sulfonylamino]-1,3-thiazol-4-yl]-3,4-dihydro-2H-chromen-4-yl]acetamide?
The IUPAC name of N-[6-[2-[(4-methoxyphenyl)sulfonylamino]-1,3-thiazol-4-yl]-3,4-dihydro-2H-chromen-4-yl]acetamide (CID 108781116) is N-[6-[2-[(4-methoxyphenyl)sulfonylamino]-1,3-thiazol-4-yl]-3,4-dihydro-2H-chromen-4-yl]acetamide.
What is the SMILES notation for N-[6-[2-[(4-methoxyphenyl)sulfonylamino]-1,3-thiazol-4-yl]-3,4-dihydro-2H-chromen-4-yl]acetamide?
The canonical SMILES for N-[6-[2-[(4-methoxyphenyl)sulfonylamino]-1,3-thiazol-4-yl]-3,4-dihydro-2H-chromen-4-yl]acetamide is COc1ccc(S(=O)(=O)Nc2nc(-c3ccc4c(c3)C(NC(C)=O)CCO4)cs2)cc1.
What is the InChIKey of N-[6-[2-[(4-methoxyphenyl)sulfonylamino]-1,3-thiazol-4-yl]-3,4-dihydro-2H-chromen-4-yl]acetamide?
The InChIKey is UYBKAQHWTJUHCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O5S2/c1-13(25)22-18-9-10-29-20-8-3-14(11-17(18)20)19-12-30-21(23-19)24-31(26,27)16-6-4-15(28-2)5-7-16/h3-8,11-12,18H,9-10H2,1-2H3,(H,22,25)(H,23,24).
What are the key properties of N-[6-[2-[(4-methoxyphenyl)sulfonylamino]-1,3-thiazol-4-yl]-3,4-dihydro-2H-chromen-4-yl]acetamide?
N-[6-[2-[(4-methoxyphenyl)sulfonylamino]-1,3-thiazol-4-yl]-3,4-dihydro-2H-chromen-4-yl]acetamide has a molecular weight of 459.55 g/mol, XLogP of 3.58, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[2-[(4-methoxyphenyl)sulfonylamino]-1,3-thiazol-4-yl]-3,4-dihydro-2H-chromen-4-yl]acetamide is sourced from PubChem (CID 108781116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).