N-[2-[5-(chloromethyl)-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-(cyclopropylmethyl)thiophene-2-sulfonamide

C20H18ClN3O2S3 — CID 57476076

IUPACN-[2-[5-(chloromethyl)-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-(cyclopropylmethyl)thiophene-2-sulfonamide
SMILESO=S(=O)(c1cccs1)N(CC1CC1)c1cccc2cc(-c3ncc(CCl)s3)[nH]c12
InChIInChI=1S/C20H18ClN3O2S3/c21-10-15-11-22-20(28-15)16-9-14-3-1-4-17(19(14)23-16)24(12-13-6-7-13)29(25,26)18-5-2-8-27-18/h1-5,8-9,11,13,23H,6-7,10,12H2
InChIKeyNJHRBSLFUWXOAH-UHFFFAOYSA-N
MW464.04 g/mol
LogP5.70
Rot. Bonds7

About N-[2-[5-(chloromethyl)-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-(cyclopropylmethyl)thiophene-2-sulfonamide

N-[2-[5-(chloromethyl)-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-(cyclopropylmethyl)thiophene-2-sulfonamide (PubChem CID 57476076) has the molecular formula C20H18ClN3O2S3 and a molecular weight of 464.04 g/mol. Its IUPAC name is N-[2-[5-(chloromethyl)-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-(cyclopropylmethyl)thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[2-[5-(chloromethyl)-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-(cyclopropylmethyl)thiophene-2-sulfonamide
PubChem CID57476076
Molecular FormulaC20H18ClN3O2S3
Molecular Weight464.04 g/mol
Exact Mass463.02
IUPAC NameN-[2-[5-(chloromethyl)-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-(cyclopropylmethyl)thiophene-2-sulfonamide
SMILESO=S(=O)(c1cccs1)N(CC1CC1)c1cccc2cc(-c3ncc(CCl)s3)[nH]c12
InChIInChI=1S/C20H18ClN3O2S3/c21-10-15-11-22-20(28-15)16-9-14-3-1-4-17(19(14)23-16)24(12-13-6-7-13)29(25,26)18-5-2-8-27-18/h1-5,8-9,11,13,23H,6-7,10,12H2
InChIKeyNJHRBSLFUWXOAH-UHFFFAOYSA-N
XLogP5.70
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.04
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[5-(chloromethyl)-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-(cyclopropylmethyl)thiophene-2-sulfonamide?
The IUPAC name of N-[2-[5-(chloromethyl)-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-(cyclopropylmethyl)thiophene-2-sulfonamide (CID 57476076) is N-[2-[5-(chloromethyl)-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-(cyclopropylmethyl)thiophene-2-sulfonamide.
What is the SMILES notation for N-[2-[5-(chloromethyl)-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-(cyclopropylmethyl)thiophene-2-sulfonamide?
The canonical SMILES for N-[2-[5-(chloromethyl)-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-(cyclopropylmethyl)thiophene-2-sulfonamide is O=S(=O)(c1cccs1)N(CC1CC1)c1cccc2cc(-c3ncc(CCl)s3)[nH]c12.
What is the InChIKey of N-[2-[5-(chloromethyl)-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-(cyclopropylmethyl)thiophene-2-sulfonamide?
The InChIKey is NJHRBSLFUWXOAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O2S3/c21-10-15-11-22-20(28-15)16-9-14-3-1-4-17(19(14)23-16)24(12-13-6-7-13)29(25,26)18-5-2-8-27-18/h1-5,8-9,11,13,23H,6-7,10,12H2.
What are the key properties of N-[2-[5-(chloromethyl)-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-(cyclopropylmethyl)thiophene-2-sulfonamide?
N-[2-[5-(chloromethyl)-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-(cyclopropylmethyl)thiophene-2-sulfonamide has a molecular weight of 464.04 g/mol, XLogP of 5.70, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-(chloromethyl)-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-(cyclopropylmethyl)thiophene-2-sulfonamide is sourced from PubChem (CID 57476076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).